tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

C21H29BrN2O3 — CID 97173131

IUPACtert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C21H29BrN2O3/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-/m1/s1
InChIKeyNZSLOSFAWPCMOK-GOSISDBHSA-N
MW437.38 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97173131) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
PubChem CID97173131
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Nametert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccc(Br)cc1)C1CC1
InChIInChI=1S/C21H29BrN2O3/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-/m1/s1
InChIKeyNZSLOSFAWPCMOK-GOSISDBHSA-N
XLogP4.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl 2-[(4-bromophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632837
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97171675
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 2-[(4-bromophenyl)-(2-oxoethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 87127388
tert-butyl (2S)-2-[(4-bromophenyl)methylcarbamoylcarbamoyl]pyrrolidine-1-carboxylate
CID 71138687
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
tert-butyl 2-(dibenzylamino)piperidine-1-carboxylate
CID 175955351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (CID 97173131) is tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccc(Br)cc1)C1CC1.
What is the InChIKey of tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is NZSLOSFAWPCMOK-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29BrN2O3/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-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 437.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).