[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate

C22H27ClN4O3 — CID 87761367

IUPAC[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC[C@@H]2C[C@@H](N)CN2N(C=O)Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClN4O3/c1-2-16-7-9-19(10-8-16)25-22(29)30-14-20-11-18(24)13-27(20)26(15-28)12-17-5-3-4-6-21(17)23/h3-10,15,18,20H,2,11-14,24H2,1H3,(H,25,29)/t18-,20+/m1/s1
InChIKeyGXTSYZDUPVOENK-QUCCMNQESA-N
MW430.94 g/mol
LogP3.43
Rot. Bonds8

About [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate

[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 87761367) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
PubChem CID87761367
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC[C@@H]2C[C@@H](N)CN2N(C=O)Cc2ccccc2Cl)cc1
InChIInChI=1S/C22H27ClN4O3/c1-2-16-7-9-19(10-8-16)25-22(29)30-14-20-11-18(24)13-27(20)26(15-28)12-17-5-3-4-6-21(17)23/h3-10,15,18,20H,2,11-14,24H2,1H3,(H,25,29)/t18-,20+/m1/s1
InChIKeyGXTSYZDUPVOENK-QUCCMNQESA-N
XLogP3.43
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
CID 25026014
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]ethyl N-(4-ethylphenyl)carbamate
CID 59778513
1-(1-benzylpiperidin-4-yl)-1-[(2-chlorophenyl)methyl]-3-(4-ethylphenyl)urea
CID 42702435
[3-amino-1-[2-aminoethyl-[(2-chlorophenyl)methyl]amino]-3-oxopropyl] N-(4-ethylphenyl)carbamate
CID 91802738
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
1-[(2-chlorophenyl)methylcarbamoyl-methylamino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 59778593
ethyl N-[4-[(2-chlorophenyl)methylcarbamoylamino]phenyl]carbamate
CID 47039627
1-[acetyl-[(2-chlorophenyl)methylamino]amino]propan-2-yl N-(4-ethylphenyl)carbamate
CID 140526673
[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
(1,2-dimethylpyrazolidin-3-yl)methyl N-phenylcarbamate
CID 12650344
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-[(2-chlorophenyl)methoxy]ethanone
CID 124691784

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
The IUPAC name of [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate (CID 87761367) is [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OC[C@@H]2C[C@@H](N)CN2N(C=O)Cc2ccccc2Cl)cc1.
What is the InChIKey of [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
The InChIKey is GXTSYZDUPVOENK-QUCCMNQESA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-2-16-7-9-19(10-8-16)25-22(29)30-14-20-11-18(24)13-27(20)26(15-28)12-17-5-3-4-6-21(17)23/h3-10,15,18,20H,2,11-14,24H2,1H3,(H,25,29)/t18-,20+/m1/s1.
What are the key properties of [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 430.94 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 87761367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).