(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide

C16H21N3O2 — CID 118768835

IUPAC(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
SMILESNC(=O)CNC(=O)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12
InChIInChI=1S/C16H21N3O2/c17-15(20)10-18-16(21)12-9-14(11-5-2-1-3-6-11)19-8-4-7-13(12)19/h1-3,5-6,12-14H,4,7-10H2,(H2,17,20)(H,18,21)/t12-,13+,14-/m0/s1
InChIKeyDGLDEEQKSPIVDK-MJBXVCDLSA-N
MW287.36 g/mol
LogP0.81
Rot. Bonds4

About (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide

(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide (PubChem CID 118768835) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
PubChem CID118768835
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
SMILESNC(=O)CNC(=O)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12
InChIInChI=1S/C16H21N3O2/c17-15(20)10-18-16(21)12-9-14(11-5-2-1-3-6-11)19-8-4-7-13(12)19/h1-3,5-6,12-14H,4,7-10H2,(H2,17,20)(H,18,21)/t12-,13+,14-/m0/s1
InChIKeyDGLDEEQKSPIVDK-MJBXVCDLSA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3S,8R)-N-[3-[cyclopentyl(methyl)amino]propyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118773757
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
(1S,3S,8R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118761914
(1S,3S,8R)-N-[1-(methoxymethyl)cyclopentyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118762746
(1S,3S,8R)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118795268
(1S,3S,8R)-3-phenyl-N-[(1-propylpyrazol-4-yl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 118769150
(1S,3S,8R)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 136930406
[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,3S,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanone
CID 118789504
2-[[2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]amino]acetamide
CID 7038489
N-(2-amino-2-oxoethyl)-1-[1-(2-phenylethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56868255
(3S,4S)-N-(2-amino-2-oxoethyl)-1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963180
N-[2-(cyclohexylamino)-2-oxoethyl]-2-phenylcyclopropane-1-carboxamide
CID 110625222

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The IUPAC name of (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide (CID 118768835) is (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide.
What is the SMILES notation for (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The canonical SMILES for (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide is NC(=O)CNC(=O)[C@H]1C[C@@H](c2ccccc2)N2CCC[C@H]12.
What is the InChIKey of (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
The InChIKey is DGLDEEQKSPIVDK-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-15(20)10-18-16(21)12-9-14(11-5-2-1-3-6-11)19-8-4-7-13(12)19/h1-3,5-6,12-14H,4,7-10H2,(H2,17,20)(H,18,21)/t12-,13+,14-/m0/s1.
What are the key properties of (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide?
(1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-N-(2-amino-2-oxoethyl)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 118768835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).