methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate

C12H20N2O4 — CID 9398138

IUPACmethyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate
SMILESCCCCN1C[C@@H](C(=O)NCC(=O)OC)CC1=O
InChIInChI=1S/C12H20N2O4/c1-3-4-5-14-8-9(6-10(14)15)12(17)13-7-11(16)18-2/h9H,3-8H2,1-2H3,(H,13,17)/t9-/m0/s1
InChIKeySZCGHAVUGRNVBN-VIFPVBQESA-N
MW256.30 g/mol
LogP-0.08
Rot. Bonds6

About methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate

methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate (PubChem CID 9398138) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate
PubChem CID9398138
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate
SMILESCCCCN1C[C@@H](C(=O)NCC(=O)OC)CC1=O
InChIInChI=1S/C12H20N2O4/c1-3-4-5-14-8-9(6-10(14)15)12(17)13-7-11(16)18-2/h9H,3-8H2,1-2H3,(H,13,17)/t9-/m0/s1
InChIKeySZCGHAVUGRNVBN-VIFPVBQESA-N
XLogP-0.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476
methyl (3R)-1-butyl-5-oxopyrrolidine-3-carboxylate
CID 94069422
N,1-didodecyl-5-oxopyrrolidine-3-carboxamide
CID 66680655
(3S)-1-butyl-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 9399516
(3R)-1-butyl-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 9397964
2-[[1-(3-ethoxypropyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 82043107
(3S)-1-butyl-N-[(2R)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9399021
1-butyl-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113182010
1-butyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113182004
(3R)-1-butyl-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
CID 9399795
1-heptyl-5-oxopyrrolidine-3-carbohydrazide
CID 54792515
N-(2-methoxyethyl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113182494

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate (CID 9398138) is methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate is CCCCN1C[C@@H](C(=O)NCC(=O)OC)CC1=O.
What is the InChIKey of methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate?
The InChIKey is SZCGHAVUGRNVBN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-4-5-14-8-9(6-10(14)15)12(17)13-7-11(16)18-2/h9H,3-8H2,1-2H3,(H,13,17)/t9-/m0/s1.
What are the key properties of methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate?
methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate has a molecular weight of 256.30 g/mol, XLogP of -0.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 9398138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).