4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid

C14H22N2O5 — CID 122022397

IUPAC4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCOC(=O)[C@H]1CN(C(=O)NCCCC(=O)O)C[C@@H]1C1CC1
InChIInChI=1S/C14H22N2O5/c1-21-13(19)11-8-16(7-10(11)9-4-5-9)14(20)15-6-2-3-12(17)18/h9-11H,2-8H2,1H3,(H,15,20)(H,17,18)/t10-,11+/m1/s1
InChIKeyIWCAMUOKDDMBMU-MNOVXSKESA-N
MW298.34 g/mol
LogP0.69
Rot. Bonds6

About 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid

4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122022397) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122022397
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCOC(=O)[C@H]1CN(C(=O)NCCCC(=O)O)C[C@@H]1C1CC1
InChIInChI=1S/C14H22N2O5/c1-21-13(19)11-8-16(7-10(11)9-4-5-9)14(20)15-6-2-3-12(17)18/h9-11H,2-8H2,1H3,(H,15,20)(H,17,18)/t10-,11+/m1/s1
InChIKeyIWCAMUOKDDMBMU-MNOVXSKESA-N
XLogP0.69
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

3-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018135
4-[(2,6-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61187052
4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
CID 114196661
1-O-tert-butyl 3-O-methyl 4-cyclopropylpyrrolidine-1,3-dicarboxylate
CID 68646619
4-[[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]amino]butanoic acid
CID 81475356
(3R,4R)-1-[4-(cyclopropanecarbonylamino)butanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978735
4-[[3-(2-ethoxyethoxy)azetidine-1-carbonyl]amino]butanoic acid
CID 122022923
6-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)hexanoic acid
CID 66372266
4-[[(1S,2R,3S,6R,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
CID 129468614
4-[[(1S,2R,3R,6S,7S)-2-methoxy-4-azatricyclo[4.2.1.03,7]nonane-4-carbonyl]amino]butanoic acid
CID 129468611
4-[[4-(3-methylbutyl)piperidine-1-carbonyl]amino]butanoic acid
CID 122022214
4-[(2-propan-2-ylmorpholine-4-carbonyl)amino]butanoic acid
CID 122022926

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid (CID 122022397) is 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid is COC(=O)[C@H]1CN(C(=O)NCCCC(=O)O)C[C@@H]1C1CC1.
What is the InChIKey of 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is IWCAMUOKDDMBMU-MNOVXSKESA-N. The full InChI is InChI=1S/C14H22N2O5/c1-21-13(19)11-8-16(7-10(11)9-4-5-9)14(20)15-6-2-3-12(17)18/h9-11H,2-8H2,1H3,(H,15,20)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-3-cyclopropyl-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).