tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

C21H30ClFN2O3 — CID 97174804

IUPACtert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1c(F)cccc1Cl)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30ClFN2O3/c1-14(2)25(13-16-17(22)9-6-10-18(16)23)19(26)15-8-7-11-24(12-15)20(27)28-21(3,4)5/h6,9-10,14-15H,7-8,11-13H2,1-5H3/t15-/m0/s1
InChIKeyRSKBFOPVUGGGLY-HNNXBMFYSA-N
MW412.93 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97174804) has the molecular formula C21H30ClFN2O3 and a molecular weight of 412.93 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
PubChem CID97174804
Molecular FormulaC21H30ClFN2O3
Molecular Weight412.93 g/mol
Exact Mass412.19
IUPAC Nametert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1c(F)cccc1Cl)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30ClFN2O3/c1-14(2)25(13-16-17(22)9-6-10-18(16)23)19(26)15-8-7-11-24(12-15)20(27)28-21(3,4)5/h6,9-10,14-15H,7-8,11-13H2,1-5H3/t15-/m0/s1
InChIKeyRSKBFOPVUGGGLY-HNNXBMFYSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632873
tert-butyl 4-[(2-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632883
tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
CID 38370609
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167074
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl 3-[[5-chloro-4-(2-ethyl-3-fluorophenyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 123166458
tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632852
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylacetamide
CID 39359888

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (CID 97174804) is tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is CC(C)N(Cc1c(F)cccc1Cl)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is RSKBFOPVUGGGLY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30ClFN2O3/c1-14(2)25(13-16-17(22)9-6-10-18(16)23)19(26)15-8-7-11-24(12-15)20(27)28-21(3,4)5/h6,9-10,14-15H,7-8,11-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 412.93 g/mol, XLogP of 4.86, 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-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97174804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).