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

C19H34BClN2O4 — CID 174051079

IUPAC2-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
SMILESCOCC(N)C(=O)NC(CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C19H33BN2O4.ClH/c1-18(2)12-8-14(18)19(3)15(9-12)25-20(26-19)16(7-11-5-6-11)22-17(23)13(21)10-24-4;/h11-16H,5-10,21H2,1-4H3,(H,22,23);1H/t12-,13?,14-,15+,16?,19-;/m0./s1
InChIKeyBFVNUYQENXWYOB-AMCVPYSMSA-N
MW400.76 g/mol
LogP1.93
Rot. Bonds7

About 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

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 (PubChem CID 174051079) has the molecular formula C19H34BClN2O4 and a molecular weight of 400.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID174051079
Molecular FormulaC19H34BClN2O4
Molecular Weight400.76 g/mol
Exact Mass400.23
IUPAC Name2-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
SMILESCOCC(N)C(=O)NC(CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C19H33BN2O4.ClH/c1-18(2)12-8-14(18)19(3)15(9-12)25-20(26-19)16(7-11-5-6-11)22-17(23)13(21)10-24-4;/h11-16H,5-10,21H2,1-4H3,(H,22,23);1H/t12-,13?,14-,15+,16?,19-;/m0./s1
InChIKeyBFVNUYQENXWYOB-AMCVPYSMSA-N
XLogP1.93
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(N)C(=O)NC(CC1CC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl.
What is the InChIKey of 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?
The InChIKey is BFVNUYQENXWYOB-AMCVPYSMSA-N. The full InChI is InChI=1S/C19H33BN2O4.ClH/c1-18(2)12-8-14(18)19(3)15(9-12)25-20(26-19)16(7-11-5-6-11)22-17(23)13(21)10-24-4;/h11-16H,5-10,21H2,1-4H3,(H,22,23);1H/t12-,13?,14-,15+,16?,19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 400.76 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174051079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).