(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide

C17H29N3O — CID 56714127

IUPAC(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@@H](N)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyCBTZSCKJFLMNHB-PMPSAXMXSA-N
MW291.44 g/mol
LogP1.83
Rot. Bonds5

About (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 56714127) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID56714127
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@@H](N)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyCBTZSCKJFLMNHB-PMPSAXMXSA-N
XLogP1.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide (CID 56714127) is (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide is C=C(C)[C@@H]1CC=C(CN2C[C@@H](N)C[C@H]2C(=O)NCC)CC1.
What is the InChIKey of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CBTZSCKJFLMNHB-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 291.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56714127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).