[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate

C19H26BNO4 — CID 175051700

IUPAC[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1OB(C(Cc3ccccc3)OC(N)=O)O[C@]1(C)C2
InChIInChI=1S/C19H26BNO4/c1-18(2)13-10-14(18)16-19(3,11-13)25-20(24-16)15(23-17(21)22)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3,(H2,21,22)/t13-,14+,15?,16-,19+/m0/s1
InChIKeyGBFHKUQPBUVGNA-MFBJYVJQSA-N
MW343.23 g/mol
LogP2.96
Rot. Bonds4

About [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate

[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate (PubChem CID 175051700) has the molecular formula C19H26BNO4 and a molecular weight of 343.23 g/mol. Its IUPAC name is [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate.

Molecular Properties

Compound Name[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate
PubChem CID175051700
Molecular FormulaC19H26BNO4
Molecular Weight343.23 g/mol
Exact Mass343.20
IUPAC Name[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1OB(C(Cc3ccccc3)OC(N)=O)O[C@]1(C)C2
InChIInChI=1S/C19H26BNO4/c1-18(2)13-10-14(18)16-19(3,11-13)25-20(24-16)15(23-17(21)22)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3,(H2,21,22)/t13-,14+,15?,16-,19+/m0/s1
InChIKeyGBFHKUQPBUVGNA-MFBJYVJQSA-N
XLogP2.96
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate with MolForge

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Related Compounds

N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide
CID 123568256
(2S)-2-amino-N-[(1R)-1-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]-3-phenylpropanamide;hydrochloride
CID 163197226
(6S)-3-amino-4-oxo-N-[(1R)-1-[(2R,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 10295258
[(2S)-1-oxo-3-phenyl-1-[[3-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]propan-2-yl]azanium chloride
CID 86576319
N-[(9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]-3-phenyl-2-(phosphanylamino)propanamide
CID 143119881
[(2S)-6-amino-1-oxo-1-[[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]amino]hexan-2-yl]azanium chloride
CID 86576323
(7S)-7-[bis(trimethylsilyl)amino]-2-tert-butyl-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1R,2R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptanoic acid
CID 158318692
[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
CID 159726600
(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232275
(1R,2R,3R,5R)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 68529482
(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 169187540
[(2S,6S)-3-oxo-1,6-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]azanium
CID 162114296

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate?
The IUPAC name of [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate (CID 175051700) is [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate.
What is the SMILES notation for [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate?
The canonical SMILES for [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate is CC1(C)[C@H]2C[C@@H]1[C@@H]1OB(C(Cc3ccccc3)OC(N)=O)O[C@]1(C)C2.
What is the InChIKey of [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate?
The InChIKey is GBFHKUQPBUVGNA-MFBJYVJQSA-N. The full InChI is InChI=1S/C19H26BNO4/c1-18(2)13-10-14(18)16-19(3,11-13)25-20(24-16)15(23-17(21)22)9-12-7-5-4-6-8-12/h4-8,13-16H,9-11H2,1-3H3,(H2,21,22)/t13-,14+,15?,16-,19+/m0/s1.
What are the key properties of [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate?
[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate has a molecular weight of 343.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate is sourced from PubChem (CID 175051700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).