[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate

C15H25ClN2O4 — CID 167338959

IUPAC[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NCl
InChIInChI=1S/C15H25ClN2O4/c1-2-3-4-5-6-14(20)22-10-13(19)12(18-16)9-11-7-8-17-15(11)21/h11-12,18H,2-10H2,1H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyBVPCTOVAONVGJU-RYUDHWBXSA-N
MW332.83 g/mol
LogP1.71
Rot. Bonds11

About [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate

[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate (PubChem CID 167338959) has the molecular formula C15H25ClN2O4 and a molecular weight of 332.83 g/mol. Its IUPAC name is [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate.

Molecular Properties

Compound Name[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate
PubChem CID167338959
Molecular FormulaC15H25ClN2O4
Molecular Weight332.83 g/mol
Exact Mass332.15
IUPAC Name[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate
SMILESCCCCCCC(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NCl
InChIInChI=1S/C15H25ClN2O4/c1-2-3-4-5-6-14(20)22-10-13(19)12(18-16)9-11-7-8-17-15(11)21/h11-12,18H,2-10H2,1H3,(H,17,21)/t11-,12-/m0/s1
InChIKeyBVPCTOVAONVGJU-RYUDHWBXSA-N
XLogP1.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[3-[[2-(1H-indole-2-carbonylamino)acetyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] heptanoate;propane
CID 166537640
[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]carbamic acid
CID 166744904
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737
[(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dodecanoate
CID 87072679
(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
ethane;N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenoxy]butan-2-yl]amino]ethyl]pentanamide;prop-1-ene
CID 177146690
(3-heptanoyloxy-2-oxopropyl) heptanoate
CID 134318597
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902
(3-cyano-2-methylprop-2-enyl) dodecanoate
CID 71322626
3-decanoylpiperidin-2-one
CID 23204992

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate?
The IUPAC name of [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate (CID 167338959) is [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate.
What is the SMILES notation for [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate?
The canonical SMILES for [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate is CCCCCCC(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NCl.
What is the InChIKey of [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate?
The InChIKey is BVPCTOVAONVGJU-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25ClN2O4/c1-2-3-4-5-6-14(20)22-10-13(19)12(18-16)9-11-7-8-17-15(11)21/h11-12,18H,2-10H2,1H3,(H,17,21)/t11-,12-/m0/s1.
What are the key properties of [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate?
[(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate has a molecular weight of 332.83 g/mol, XLogP of 1.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(chloroamino)-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] heptanoate is sourced from PubChem (CID 167338959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).