tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

C23H31Cl2N3O4 — CID 90675613

IUPACtert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H31Cl2N3O4/c1-23(2,3)32-22(31)26-12-16-5-4-10-27(13-16)21(30)19-8-9-20(29)28(19)14-15-6-7-17(24)18(25)11-15/h6-7,11,16,19H,4-5,8-10,12-14H2,1-3H3,(H,26,31)/t16-,19+/m1/s1
InChIKeyKBEVVOTVQOHVFQ-APWZRJJASA-N
MW484.42 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (PubChem CID 90675613) has the molecular formula C23H31Cl2N3O4 and a molecular weight of 484.42 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
PubChem CID90675613
Molecular FormulaC23H31Cl2N3O4
Molecular Weight484.42 g/mol
Exact Mass483.17
IUPAC Nametert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H31Cl2N3O4/c1-23(2,3)32-22(31)26-12-16-5-4-10-27(13-16)21(30)19-8-9-20(29)28(19)14-15-6-7-17(24)18(25)11-15/h6-7,11,16,19H,4-5,8-10,12-14H2,1-3H3,(H,26,31)/t16-,19+/m1/s1
InChIKeyKBEVVOTVQOHVFQ-APWZRJJASA-N
XLogP4.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-Butyl {(3s,5r)-5-[cyclopropyl(2,3-Dichlorobenzyl)carbamoyl]piperidin-3-Yl}carbamate
CID 78350457
(2S)-N-[(2,3-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 49865006
tert-butyl (2S)-2-[(2,4-dichlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 2477979
{1-(3,4-Dichloro-phenyl)-2-[2-(1-formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester
CID 44337986
(2R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methylbutanoyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535846
(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 46228550
(2S)-N-[(3,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458133
(2S)-N-[(2,3-dichlorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67461374
(2S)-1-cyclobutyl-N-[(2,3-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 67461669
(2S)-N-[(2,3-dichlorophenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 68582057
Boc-Gly-DL-Val-NHBn(4-Cl)
CID 5022023
(2S)-1-[(2R)-2-amino-3-methylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 45141999

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate (CID 90675613) is tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is KBEVVOTVQOHVFQ-APWZRJJASA-N. The full InChI is InChI=1S/C23H31Cl2N3O4/c1-23(2,3)32-22(31)26-12-16-5-4-10-27(13-16)21(30)19-8-9-20(29)28(19)14-15-6-7-17(24)18(25)11-15/h6-7,11,16,19H,4-5,8-10,12-14H2,1-3H3,(H,26,31)/t16-,19+/m1/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 484.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(2S)-1-[(3,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 90675613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).