tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

C21H29ClN2O3 — CID 97173138

IUPACtert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C21H29ClN2O3/c1-21(2,3)27-20(26)23-13-5-4-6-18(23)19(25)24(17-11-12-17)14-15-7-9-16(22)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3/t18-/m0/s1
InChIKeyQSMWYSAQOYQKJJ-SFHVURJKSA-N
MW392.93 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97173138) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
PubChem CID97173138
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Nametert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N(Cc1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C21H29ClN2O3/c1-21(2,3)27-20(26)23-13-5-4-6-18(23)19(25)24(17-11-12-17)14-15-7-9-16(22)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3/t18-/m0/s1
InChIKeyQSMWYSAQOYQKJJ-SFHVURJKSA-N
XLogP4.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173139
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632837
tert-butyl (2R)-2-[[3-chloro-4-[(4-chlorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536876
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (2S)-2-[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 36769436
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (CID 97173138) is tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N(Cc1ccc(Cl)cc1)C1CC1.
What is the InChIKey of tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is QSMWYSAQOYQKJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-21(2,3)27-20(26)23-13-5-4-6-18(23)19(25)24(17-11-12-17)14-15-7-9-16(22)10-8-15/h7-10,17-18H,4-6,11-14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 392.93 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).