[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid

C20H33BN2O6 — CID 174051941

IUPAC[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOCC(NC(=O)O)C(=O)N[C@@H](CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C20H33BN2O6/c1-19(2)12-8-14(19)20(3)15(9-12)28-21(29-20)16(7-11-5-6-11)23-17(24)13(10-27-4)22-18(25)26/h11-16,22H,5-10H2,1-4H3,(H,23,24)(H,25,26)/t12-,13?,14-,15+,16-,20-/m0/s1
InChIKeyKOYJYCDXYPCAKO-ZXTMUDNASA-N
MW408.30 g/mol
LogP1.82
Rot. Bonds8

About [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid

[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid (PubChem CID 174051941) has the molecular formula C20H33BN2O6 and a molecular weight of 408.30 g/mol. Its IUPAC name is [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
PubChem CID174051941
Molecular FormulaC20H33BN2O6
Molecular Weight408.30 g/mol
Exact Mass408.24
IUPAC Name[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid
SMILESCOCC(NC(=O)O)C(=O)N[C@@H](CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C20H33BN2O6/c1-19(2)12-8-14(19)20(3)15(9-12)28-21(29-20)16(7-11-5-6-11)23-17(24)13(10-27-4)22-18(25)26/h11-16,22H,5-10H2,1-4H3,(H,23,24)(H,25,26)/t12-,13?,14-,15+,16-,20-/m0/s1
InChIKeyKOYJYCDXYPCAKO-ZXTMUDNASA-N
XLogP1.82
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-N-[2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 174051079
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322
N-[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenoxybenzamide
CID 45255687
(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 177297146
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 53362152
(1R)-2-cyclobutyl-1-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 59267324
N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 168920256
(2S)-2-amino-4-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]pentanamide
CID 53362199
[(2S)-3-methyl-1-oxo-1-[[(1R)-3-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]butan-2-yl]carbamic acid
CID 142675787
(2S,3R)-2-amino-3-hydroxy-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]butanamide
CID 59855902
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
(2S)-2-[[2-(2-methoxyphenyl)acetyl]amino]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 10187852

Frequently Asked Questions

What is the IUPAC name of [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid (CID 174051941) is [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid is COCC(NC(=O)O)C(=O)N[C@@H](CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
The InChIKey is KOYJYCDXYPCAKO-ZXTMUDNASA-N. The full InChI is InChI=1S/C20H33BN2O6/c1-19(2)12-8-14(19)20(3)15(9-12)28-21(29-20)16(7-11-5-6-11)23-17(24)13(10-27-4)22-18(25)26/h11-16,22H,5-10H2,1-4H3,(H,23,24)(H,25,26)/t12-,13?,14-,15+,16-,20-/m0/s1.
What are the key properties of [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid?
[1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid has a molecular weight of 408.30 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1R)-2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-3-methoxy-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 174051941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).