cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride

C25H38BClN2O3 — CID 68773217

IUPACcis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@]1(N)C[C@H]1c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C25H37BN2O3.ClH/c1-15(2)11-21(28-22(29)25(27)14-18(25)16-9-7-6-8-10-16)26-30-20-13-17-12-19(23(17,3)4)24(20,5)31-26;/h6-10,15,17-21H,11-14,27H2,1-5H3,(H,28,29);1H/t17-,18-,19-,20+,21-,24-,25-;/m0./s1
InChIKeyGZVHDJODXYPGMG-ZQSMLSCTSA-N
MW460.86 g/mol
LogP4.09
Rot. Bonds6

About cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride

cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride (PubChem CID 68773217) has the molecular formula C25H38BClN2O3 and a molecular weight of 460.86 g/mol. Its IUPAC name is cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Namecis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride
PubChem CID68773217
Molecular FormulaC25H38BClN2O3
Molecular Weight460.86 g/mol
Exact Mass460.27
IUPAC Namecis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride
SMILESCC(C)C[C@H](NC(=O)[C@]1(N)C[C@H]1c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C25H37BN2O3.ClH/c1-15(2)11-21(28-22(29)25(27)14-18(25)16-9-7-6-8-10-16)26-30-20-13-17-12-19(23(17,3)4)24(20,5)31-26;/h6-10,15,17-21H,11-14,27H2,1-5H3,(H,28,29);1H/t17-,18-,19-,20+,21-,24-,25-;/m0./s1
InChIKeyGZVHDJODXYPGMG-ZQSMLSCTSA-N
XLogP4.09
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.86
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride (CID 68773217) is cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride is CC(C)C[C@H](NC(=O)[C@]1(N)C[C@H]1c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl.
What is the InChIKey of cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
The InChIKey is GZVHDJODXYPGMG-ZQSMLSCTSA-N. The full InChI is InChI=1S/C25H37BN2O3.ClH/c1-15(2)11-21(28-22(29)25(27)14-18(25)16-9-7-6-8-10-16)26-30-20-13-17-12-19(23(17,3)4)24(20,5)31-26;/h6-10,15,17-21H,11-14,27H2,1-5H3,(H,28,29);1H/t17-,18-,19-,20+,21-,24-,25-;/m0./s1.
What are the key properties of cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride?
cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride has a molecular weight of 460.86 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-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]-2-phenylcyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 68773217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).