(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H23N3O3 — CID 94506132

IUPAC(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)CNC(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C18H23N3O3/c19-16(22)10-21-17(23)13-4-1-11(2-5-13)9-20-18(24)15-8-12-3-6-14(15)7-12/h1-2,4-5,12,14-15H,3,6-10H2,(H2,19,22)(H,20,24)(H,21,23)/t12-,14+,15+/m0/s1
InChIKeyCPDLXJVTRNZWFT-NWANDNLSSA-N
MW329.40 g/mol
LogP0.95
Rot. Bonds6

About (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 94506132) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID94506132
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)CNC(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C18H23N3O3/c19-16(22)10-21-17(23)13-4-1-11(2-5-13)9-20-18(24)15-8-12-3-6-14(15)7-12/h1-2,4-5,12,14-15H,3,6-10H2,(H2,19,22)(H,20,24)(H,21,23)/t12-,14+,15+/m0/s1
InChIKeyCPDLXJVTRNZWFT-NWANDNLSSA-N
XLogP0.95
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124918
4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 43209946
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932736
N-(2-amino-2-oxoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 10104138
(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376830
N-(2-benzamidoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 134046553
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119283772
N-(2-amino-2-oxoethyl)-4-[[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]benzamide
CID 60516710
methyl N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]carbamate
CID 110474058
N-(2-amino-2-sulfanylideneethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61366322
N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
(1R,4S)-N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 165147917

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 94506132) is (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is NC(=O)CNC(=O)c1ccc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CPDLXJVTRNZWFT-NWANDNLSSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-16(22)10-21-17(23)13-4-1-11(2-5-13)9-20-18(24)15-8-12-3-6-14(15)7-12/h1-2,4-5,12,14-15H,3,6-10H2,(H2,19,22)(H,20,24)(H,21,23)/t12-,14+,15+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 94506132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).