(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid

C12H21NO4 — CID 174784568

IUPAC(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCN1CCC[C@]1(C(=O)O)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-4-5-8-13-9-6-7-12(13,10(14)15)11(16)17-2/h3-9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyRPPUZDCIQJHASQ-LBPRGKRZSA-N
MW243.30 g/mol
LogP1.27
Rot. Bonds6

About (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid

(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid (PubChem CID 174784568) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
PubChem CID174784568
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
SMILESCCCCCN1CCC[C@]1(C(=O)O)C(=O)OC
InChIInChI=1S/C12H21NO4/c1-3-4-5-8-13-9-6-7-12(13,10(14)15)11(16)17-2/h3-9H2,1-2H3,(H,14,15)/t12-/m0/s1
InChIKeyRPPUZDCIQJHASQ-LBPRGKRZSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2-hydroxypyrrolidine-2-carboxylic acid
CID 66691415
2-ethyl-1-octylpyrrolidine-2-carboxylic acid
CID 83079650
1-decyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83080199
methyl (2R)-2-(1-hydroxyethenyl)-1-methylpyrrolidine-2-carboxylate
CID 163529302
2-butyl-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 142762998
(2-phosphono-1-tetradecylpyrrolidin-2-yl)phosphonic acid
CID 57066327
2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 140506431
(2R)-1-butyl-2-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylic acid
CID 163255464
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 87543158
methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid
CID 155838552
1-(2-methoxyethyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106979011
2-hexyl-1-methylpyrrolidine-2-carboxylic acid
CID 68621509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid (CID 174784568) is (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid is CCCCCN1CCC[C@]1(C(=O)O)C(=O)OC.
What is the InChIKey of (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
The InChIKey is RPPUZDCIQJHASQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-4-5-8-13-9-6-7-12(13,10(14)15)11(16)17-2/h3-9H2,1-2H3,(H,14,15)/t12-/m0/s1.
What are the key properties of (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid?
(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174784568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).