methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate

C19H34N2O4 — CID 175458642

IUPACmethyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate
SMILESCCCCCCCC(CC)C(=O)C(N)(CC(=O)OC)[C@@H]1CCNC1=O
InChIInChI=1S/C19H34N2O4/c1-4-6-7-8-9-10-14(5-2)17(23)19(20,13-16(22)25-3)15-11-12-21-18(15)24/h14-15H,4-13,20H2,1-3H3,(H,21,24)/t14?,15-,19?/m1/s1
InChIKeyXBZAFAABHKHHSP-XAUUPUKJSA-N
MW354.49 g/mol
LogP2.34
Rot. Bonds12

About methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate

methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate (PubChem CID 175458642) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate.

Molecular Properties

Compound Namemethyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate
PubChem CID175458642
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Namemethyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate
SMILESCCCCCCCC(CC)C(=O)C(N)(CC(=O)OC)[C@@H]1CCNC1=O
InChIInChI=1S/C19H34N2O4/c1-4-6-7-8-9-10-14(5-2)17(23)19(20,13-16(22)25-3)15-11-12-21-18(15)24/h14-15H,4-13,20H2,1-3H3,(H,21,24)/t14?,15-,19?/m1/s1
InChIKeyXBZAFAABHKHHSP-XAUUPUKJSA-N
XLogP2.34
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tridecan-7-ylpyrrolidin-2-one
CID 167077017
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-undecyltridecanoate
CID 176610383
(2-oxopyrrolidin-3-yl) 2-ethenyloctadecanoate
CID 145013118
(2R)-2-ethyl-N-[(3S)-2-oxoazepan-3-yl]hexanamide
CID 11379810
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
ethyl 2-ethyldocosanoate
CID 175304380
hexadecan-3-yl (2S)-5-oxopyrrolidine-2-carboxylate
CID 56842365
cyclopropyl 2-hexyldecanoate
CID 174570245
1-cyclopropyl-2-ethyloctan-1-one
CID 175800062
methyl 3-ethyldecanoate
CID 154021576

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate?
The IUPAC name of methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate (CID 175458642) is methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate.
What is the SMILES notation for methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate?
The canonical SMILES for methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate is CCCCCCCC(CC)C(=O)C(N)(CC(=O)OC)[C@@H]1CCNC1=O.
What is the InChIKey of methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate?
The InChIKey is XBZAFAABHKHHSP-XAUUPUKJSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-4-6-7-8-9-10-14(5-2)17(23)19(20,13-16(22)25-3)15-11-12-21-18(15)24/h14-15H,4-13,20H2,1-3H3,(H,21,24)/t14?,15-,19?/m1/s1.
What are the key properties of methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate?
methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate has a molecular weight of 354.49 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-ethyl-4-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]dodecanoate is sourced from PubChem (CID 175458642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).