tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

C21H29BrN2O3 — CID 97171675

IUPACtert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N(Cc2ccc(Br)cc2)C2CC2)C1
InChIInChI=1S/C21H29BrN2O3/c1-21(2,3)27-20(26)23-12-4-5-16(14-23)19(25)24(18-10-11-18)13-15-6-8-17(22)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-/m0/s1
InChIKeyWSUWEDQPCWQQCW-INIZCTEOSA-N
MW437.38 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97171675) has the molecular formula C21H29BrN2O3 and a molecular weight of 437.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
PubChem CID97171675
Molecular FormulaC21H29BrN2O3
Molecular Weight437.38 g/mol
Exact Mass436.14
IUPAC Nametert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)N(Cc2ccc(Br)cc2)C2CC2)C1
InChIInChI=1S/C21H29BrN2O3/c1-21(2,3)27-20(26)23-12-4-5-16(14-23)19(25)24(18-10-11-18)13-15-6-8-17(22)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-/m0/s1
InChIKeyWSUWEDQPCWQQCW-INIZCTEOSA-N
XLogP4.59
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 ≤ 54.59
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 4-[2-[3-[(3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]phenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710360
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
tert-butyl 4-[2-[5-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-2-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710314
tert-butyl 4-[2-[3-[(3R)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidin-1-yl]-5-cyanophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
CID 156710328
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177316
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate (CID 97171675) is tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N(Cc2ccc(Br)cc2)C2CC2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is WSUWEDQPCWQQCW-INIZCTEOSA-N. The full InChI is InChI=1S/C21H29BrN2O3/c1-21(2,3)27-20(26)23-12-4-5-16(14-23)19(25)24(18-10-11-18)13-15-6-8-17(22)9-7-15/h6-9,16,18H,4-5,10-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 437.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97171675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).