tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate

C21H29N3O3 — CID 97177316

IUPACtert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N3O3/c1-5-23(14-17-10-8-16(13-22)9-11-17)19(25)18-7-6-12-24(15-18)20(26)27-21(2,3)4/h8-11,18H,5-7,12,14-15H2,1-4H3/t18-/m0/s1
InChIKeyIGTXGZRKHSKRRD-SFHVURJKSA-N
MW371.48 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97177316) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID97177316
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nametert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29N3O3/c1-5-23(14-17-10-8-16(13-22)9-11-17)19(25)18-7-6-12-24(15-18)20(26)27-21(2,3)4/h8-11,18H,5-7,12,14-15H2,1-4H3/t18-/m0/s1
InChIKeyIGTXGZRKHSKRRD-SFHVURJKSA-N
XLogP3.55
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[ethyl-[(4-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 71635208
tert-butyl 3-[benzyl(propyl)carbamoyl]piperidine-1-carboxylate
CID 55462555
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97171675
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl (3S)-3-[[2-(2,6-difluoroanilino)-2-oxoethyl]-ethylcarbamoyl]piperidine-1-carboxylate
CID 38370609
tert-butyl 3-[(2-cyanophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632873
N-benzyl-N-ethyl-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344215
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
tert-butyl 4-[(4-cyanophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylate
CID 69461110
tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate (CID 97177316) is tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate is CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is IGTXGZRKHSKRRD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-5-23(14-17-10-8-16(13-22)9-11-17)19(25)18-7-6-12-24(15-18)20(26)27-21(2,3)4/h8-11,18H,5-7,12,14-15H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97177316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).