(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide

C18H30N2O4 — CID 6607016

IUPAC(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide
SMILESC=CC[C@H](CC(=O)NC1(CO)CCCC1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C18H30N2O4/c1-2-6-14(17(24)20-10-5-7-15(20)12-21)11-16(23)19-18(13-22)8-3-4-9-18/h2,14-15,21-22H,1,3-13H2,(H,19,23)/t14-,15+/m1/s1
InChIKeyGFAGIQBRRSXLIW-CABCVRRESA-N
MW338.45 g/mol
LogP0.97
Rot. Bonds8

About (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide

(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide (PubChem CID 6607016) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide.

Molecular Properties

Compound Name(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide
PubChem CID6607016
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Name(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide
SMILESC=CC[C@H](CC(=O)NC1(CO)CCCC1)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C18H30N2O4/c1-2-6-14(17(24)20-10-5-7-15(20)12-21)11-16(23)19-18(13-22)8-3-4-9-18/h2,14-15,21-22H,1,3-13H2,(H,19,23)/t14-,15+/m1/s1
InChIKeyGFAGIQBRRSXLIW-CABCVRRESA-N
XLogP0.97
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl 2-benzylpent-4-enoate
CID 5207050
3-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N-(1-hydroxypropan-2-yl)hex-5-enamide
CID 5053054
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
(2S)-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-N'-[1-(hydroxymethyl)cyclopentyl]-2-prop-2-enylbutanediamide
CID 135739033
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
[1-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]cyclopentyl]methyl 2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 4070849
(2R)-N'-[1-(hydroxymethyl)cyclopentyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-prop-2-enylbutanediamide
CID 6606130
(2S)-1-(2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylic acid
CID 119364894
[(2S)-1-[(2S)-2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-benzylpent-4-enoate
CID 135739203
1-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]propan-2-yl pent-4-enoate
CID 4988079
[2-[2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
CID 3451795

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide?
The IUPAC name of (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide (CID 6607016) is (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide.
What is the SMILES notation for (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide?
The canonical SMILES for (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide is C=CC[C@H](CC(=O)NC1(CO)CCCC1)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide?
The InChIKey is GFAGIQBRRSXLIW-CABCVRRESA-N. The full InChI is InChI=1S/C18H30N2O4/c1-2-6-14(17(24)20-10-5-7-15(20)12-21)11-16(23)19-18(13-22)8-3-4-9-18/h2,14-15,21-22H,1,3-13H2,(H,19,23)/t14-,15+/m1/s1.
What are the key properties of (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide?
(3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide has a molecular weight of 338.45 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]hex-5-enamide is sourced from PubChem (CID 6607016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).