(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid

C14H19N3O5 — CID 175243046

IUPAC(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(N[C@@H]2CN(C(=O)O)C[C@H]2OC)c1
InChIInChI=1S/C14H19N3O5/c1-21-12-7-17(14(19)20)6-11(12)16-10-5-8(13(18)22-2)3-4-9(10)15/h3-5,11-12,16H,6-7,15H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyMYCASGLOGMNDOP-VXGBXAGGSA-N
MW309.32 g/mol
LogP0.84
Rot. Bonds4

About (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid

(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid (PubChem CID 175243046) has the molecular formula C14H19N3O5 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid
PubChem CID175243046
Molecular FormulaC14H19N3O5
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid
SMILESCOC(=O)c1ccc(N)c(N[C@@H]2CN(C(=O)O)C[C@H]2OC)c1
InChIInChI=1S/C14H19N3O5/c1-21-12-7-17(14(19)20)6-11(12)16-10-5-8(13(18)22-2)3-4-9(10)15/h3-5,11-12,16H,6-7,15H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyMYCASGLOGMNDOP-VXGBXAGGSA-N
XLogP0.84
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

methyl 4-amino-3-[(1-methyl-6-oxopiperidin-3-yl)amino]benzoate
CID 82795806
methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 4-amino-3-[[(3R,4R)-4-ethoxyoxolan-3-yl]amino]benzoate
CID 166089472
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 4-amino-3-[(4-methoxy-4-methyloxolan-3-yl)amino]benzoate
CID 166088650
methyl 4-amino-3-(piperidin-1-ylamino)benzoate
CID 83023232
methyl 4-amino-3-[(3-methylcyclohexyl)amino]benzoate
CID 82785054
2-[(2-amino-5-methoxycarbonylanilino)methyl]azetidine-1-carboxylic acid
CID 175243107
methyl 3-amino-4-[(2-methyloxolan-3-yl)amino]benzoate
CID 82736514
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid (CID 175243046) is (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid is COC(=O)c1ccc(N)c(N[C@@H]2CN(C(=O)O)C[C@H]2OC)c1.
What is the InChIKey of (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is MYCASGLOGMNDOP-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H19N3O5/c1-21-12-7-17(14(19)20)6-11(12)16-10-5-8(13(18)22-2)3-4-9(10)15/h3-5,11-12,16H,6-7,15H2,1-2H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid?
(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175243046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).