(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid

C12H22N2O4 — CID 107146846

IUPAC(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CC(OC)CN1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-4-5-9(12(16)17)14-11(15)10-6-8(18-2)7-13-10/h8-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9-,10?/m0/s1
InChIKeyQCBYWOCOFFZTQR-KYHHOPLUSA-N
MW258.32 g/mol
LogP0.12
Rot. Bonds7

About (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid

(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid (PubChem CID 107146846) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid
PubChem CID107146846
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C1CC(OC)CN1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-3-4-5-9(12(16)17)14-11(15)10-6-8(18-2)7-13-10/h8-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9-,10?/m0/s1
InChIKeyQCBYWOCOFFZTQR-KYHHOPLUSA-N
XLogP0.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-2-[(4-methoxypyrrolidine-2-carbonyl)amino]butanoic acid
CID 107825023
2-[(4-methoxypyrrolidine-2-carbonyl)amino]pentanedioic acid
CID 61214957
4-methoxy-N-(6-methylheptan-2-yl)pyrrolidine-2-carboxamide
CID 61254446
4-methoxy-N-propan-2-ylpyrrolidine-2-carboxamide
CID 61213428
2-[(4-hydroxypyrrolidine-2-carbonyl)amino]-4-methoxybutanoic acid
CID 62478644
octan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 61301718
N-(4-ethylsulfanylbutan-2-yl)-4-methoxypyrrolidine-2-carboxamide
CID 115753457
4-methoxy-N-(1-methylsulfanylpropan-2-yl)pyrrolidine-2-carboxamide
CID 115753473
3-(1-carboxypentylcarbamoyl)-5-[[(1S)-1-carboxypentyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 143048092
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]hexanoic acid
CID 103082201
4-[(4-methoxypyrrolidine-2-carbonyl)amino]-3-methylbutanoic acid
CID 81072617
N-[(1S)-1-cyclopentylethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81389076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid (CID 107146846) is (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C1CC(OC)CN1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid?
The InChIKey is QCBYWOCOFFZTQR-KYHHOPLUSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-4-5-9(12(16)17)14-11(15)10-6-8(18-2)7-13-10/h8-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t8?,9-,10?/m0/s1.
What are the key properties of (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid?
(2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxypyrrolidine-2-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 107146846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).