(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid

C16H20N4O3 — CID 95220816

IUPAC(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-n2ccnc2CN2CC[C@@](N)(C(=O)O)C2)cc1
InChIInChI=1S/C16H20N4O3/c1-23-13-4-2-12(3-5-13)20-9-7-18-14(20)10-19-8-6-16(17,11-19)15(21)22/h2-5,7,9H,6,8,10-11,17H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyDVTVXQZUJZLWPI-INIZCTEOSA-N
MW316.36 g/mol
LogP0.87
Rot. Bonds5

About (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95220816) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID95220816
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(-n2ccnc2CN2CC[C@@](N)(C(=O)O)C2)cc1
InChIInChI=1S/C16H20N4O3/c1-23-13-4-2-12(3-5-13)20-9-7-18-14(20)10-19-8-6-16(17,11-19)15(21)22/h2-5,7,9H,6,8,10-11,17H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyDVTVXQZUJZLWPI-INIZCTEOSA-N
XLogP0.87
TPSA93.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid (CID 95220816) is (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid is COc1ccc(-n2ccnc2CN2CC[C@@](N)(C(=O)O)C2)cc1.
What is the InChIKey of (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DVTVXQZUJZLWPI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-23-13-4-2-12(3-5-13)20-9-7-18-14(20)10-19-8-6-16(17,11-19)15(21)22/h2-5,7,9H,6,8,10-11,17H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[[1-(4-methoxyphenyl)imidazol-2-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95220816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).