9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

C21H30N2O4 — CID 171936572

IUPAC9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(26)22-21(18(24)25)12-16-10-7-11-17(13-21)23(16)14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyDNYOVSDKSPPLQP-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.55
Rot. Bonds4

About 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid

9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 171936572) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID171936572
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H30N2O4/c1-20(2,3)27-19(26)22-21(18(24)25)12-16-10-7-11-17(13-21)23(16)14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyDNYOVSDKSPPLQP-UHFFFAOYSA-N
XLogP3.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
8-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936778
3-amino-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936432
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
N-(8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 59134547
ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951021
tert-butyl N-[(2R,3S,6R)-1-benzyl-2,6-dimethylpiperidin-3-yl]carbamate
CID 99723977
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
CID 143333229

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid (CID 171936572) is 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is DNYOVSDKSPPLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-20(2,3)27-19(26)22-21(18(24)25)12-16-10-7-11-17(13-21)23(16)14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid?
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 171936572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).