tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate

C21H29FN2O3 — CID 97173146

IUPACtert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C21H29FN2O3/c1-21(2,3)27-20(26)23-12-5-4-9-18(23)19(25)24(17-10-11-17)14-15-7-6-8-16(22)13-15/h6-8,13,17-18H,4-5,9-12,14H2,1-3H3/t18-/m0/s1
InChIKeyVITSIIBUEYERNH-SFHVURJKSA-N
MW376.47 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 97173146) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
PubChem CID97173146
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nametert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C21H29FN2O3/c1-21(2,3)27-20(26)23-12-5-4-9-18(23)19(25)24(17-10-11-17)14-15-7-6-8-16(22)13-15/h6-8,13,17-18H,4-5,9-12,14H2,1-3H3/t18-/m0/s1
InChIKeyVITSIIBUEYERNH-SFHVURJKSA-N
XLogP4.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173139
N-cyclopropyl-1-(2,2-dimethylpropanoyl)-N-[(3-fluorophenyl)methyl]piperidine-4-carboxamide
CID 55582556
tert-butyl 2-[[3-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 60578065
tert-butyl 2-[[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylate;ethane
CID 144912716
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
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
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate (CID 97173146) is tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is VITSIIBUEYERNH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-21(2,3)27-20(26)23-12-5-4-9-18(23)19(25)24(17-10-11-17)14-15-7-6-8-16(22)13-15/h6-8,13,17-18H,4-5,9-12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 4.11, 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-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).