tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate

C18H24ClN3O4 — CID 29131189

IUPACtert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClN3O4/c1-18(2,3)26-17(25)21-9-8-20-16(24)12-10-15(23)22(11-12)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t12-/m0/s1
InChIKeyYPTVLPFZFMZINW-LBPRGKRZSA-N
MW381.86 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate (PubChem CID 29131189) has the molecular formula C18H24ClN3O4 and a molecular weight of 381.86 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
PubChem CID29131189
Molecular FormulaC18H24ClN3O4
Molecular Weight381.86 g/mol
Exact Mass381.15
IUPAC Nametert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClN3O4/c1-18(2,3)26-17(25)21-9-8-20-16(24)12-10-15(23)22(11-12)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t12-/m0/s1
InChIKeyYPTVLPFZFMZINW-LBPRGKRZSA-N
XLogP2.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-chlorophenyl)-N-[2-(cyclopropanecarbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94168240
1-(4-chlorophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 2844952
1-(4-chlorophenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 6463324
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650789
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119630418
3-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249485
(3R)-N-[2-(4-chlorophenoxy)ethyl]-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 30135344
tert-butyl N-[2-[[(3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate
CID 39351871
(3S)-1-(4-chlorophenyl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 774264
N-[2-(4-chlorophenoxy)ethyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18273088
(3R)-1-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 1339975
5-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate (CID 29131189) is tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
The InChIKey is YPTVLPFZFMZINW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H24ClN3O4/c1-18(2,3)26-17(25)21-9-8-20-16(24)12-10-15(23)22(11-12)14-6-4-13(19)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,20,24)(H,21,25)/t12-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate has a molecular weight of 381.86 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 29131189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).