methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate

C16H22N4O4 — CID 67257573

IUPACmethyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C16H22N4O4/c1-24-15(22)13-3-2-8-20(13)14(21)10-19-16(23)18-9-11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-10,17H2,1H3,(H2,18,19,23)/t13-/m0/s1
InChIKeyRHFZGRCSNAMYAI-ZDUSSCGKSA-N
MW334.38 g/mol
LogP0.23
Rot. Bonds5

About methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 67257573) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID67257573
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namemethyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1
InChIInChI=1S/C16H22N4O4/c1-24-15(22)13-3-2-8-20(13)14(21)10-19-16(23)18-9-11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-10,17H2,1H3,(H2,18,19,23)/t13-/m0/s1
InChIKeyRHFZGRCSNAMYAI-ZDUSSCGKSA-N
XLogP0.23
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide;1-[(4-aminophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)urea;1-[(4-aminophenyl)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)urea;ethyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]piperidine-3-carboxylate;methyl 1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 158861807
1-[(4-aminophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 53261396
1-[(4-aminophenyl)methyl]-3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]urea
CID 67256914
methyl 1-[3-(3-aminophenyl)propanoyl]pyrrolidine-2-carboxylate
CID 80704732
methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 63590867
methyl 1-[(E)-3-(4-aminophenyl)prop-2-enoyl]piperidine-2-carboxylate
CID 115343233
1-[(4-fluorophenyl)methyl]-3-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]urea
CID 46699945
methyl 1-[2-(5-amino-2-pyridinyl)acetyl]piperidine-2-carboxylate
CID 107337953
methyl (2S)-1-[2-[(4-nitrophenoxy)carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 163807631
methyl 1-[3-(3-aminophenoxy)propanoyl]pyrrolidine-2-carboxylate
CID 61094210
1-[[3-(3-hydroxypropoxy)phenyl]methyl]-3-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]urea
CID 142090604
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate (CID 67257573) is methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)NCc1ccc(N)cc1.
What is the InChIKey of methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is RHFZGRCSNAMYAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-24-15(22)13-3-2-8-20(13)14(21)10-19-16(23)18-9-11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-10,17H2,1H3,(H2,18,19,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(4-aminophenyl)methylcarbamoylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67257573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).