2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

C14H23N3O5 — CID 129346985

IUPAC2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCCN1C[C@H](C(=O)N2C[C@@H](O)[C@@H](N(C)CC(=O)O)C2)CC1=O
InChIInChI=1S/C14H23N3O5/c1-3-16-5-9(4-12(16)19)14(22)17-6-10(11(18)7-17)15(2)8-13(20)21/h9-11,18H,3-8H2,1-2H3,(H,20,21)/t9-,10+,11-/m1/s1
InChIKeyPFSBZZCFTZYVPA-OUAUKWLOSA-N
MW313.35 g/mol
LogP-1.56
Rot. Bonds5

About 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid

2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (PubChem CID 129346985) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
PubChem CID129346985
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
SMILESCCN1C[C@H](C(=O)N2C[C@@H](O)[C@@H](N(C)CC(=O)O)C2)CC1=O
InChIInChI=1S/C14H23N3O5/c1-3-16-5-9(4-12(16)19)14(22)17-6-10(11(18)7-17)15(2)8-13(20)21/h9-11,18H,3-8H2,1-2H3,(H,20,21)/t9-,10+,11-/m1/s1
InChIKeyPFSBZZCFTZYVPA-OUAUKWLOSA-N
XLogP-1.56
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-(1-ethyl-5-oxopyrrolidine-3-carbonyl)anilino)acetic acid
CID 60832506
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-ethylpyrrolidin-2-one;hydrochloride
CID 120746956
(4S)-4-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 97189532
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280113
(4S)-1-ethyl-4-[(2R)-2-(2-fluorophenyl)morpholine-4-carbonyl]pyrrolidin-2-one
CID 95174415
4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
CID 62896637
(3S)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586169
(3R)-1-ethyl-5-oxopyrrolidine-3-carboxamide
CID 40586168
(4R)-4-[4-(2,4-dimethylbenzoyl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 31831854
(4S)-1-ethyl-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94093431
2-[[(3S,4R)-4-hydroxy-1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidin-3-yl]-methylamino]acetic acid
CID 129324124
(2S,4R)-1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841632

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid (CID 129346985) is 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is CCN1C[C@H](C(=O)N2C[C@@H](O)[C@@H](N(C)CC(=O)O)C2)CC1=O.
What is the InChIKey of 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
The InChIKey is PFSBZZCFTZYVPA-OUAUKWLOSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-3-16-5-9(4-12(16)19)14(22)17-6-10(11(18)7-17)15(2)8-13(20)21/h9-11,18H,3-8H2,1-2H3,(H,20,21)/t9-,10+,11-/m1/s1.
What are the key properties of 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid?
2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid has a molecular weight of 313.35 g/mol, XLogP of -1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-1-[(3R)-1-ethyl-5-oxopyrrolidine-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid is sourced from PubChem (CID 129346985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).