tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate

C19H25N3O3 — CID 94044438

IUPACtert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-10-4-5-16(13-22)17(23)21-12-15-8-6-14(11-20)7-9-15/h6-9,16H,4-5,10,12-13H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyGQKANQWIUSRYIU-MRXNPFEDSA-N
MW343.43 g/mol
LogP2.82
Rot. Bonds3

About tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 94044438) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID94044438
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nametert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCc2ccc(C#N)cc2)C1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-10-4-5-16(13-22)17(23)21-12-15-8-6-14(11-20)7-9-15/h6-9,16H,4-5,10,12-13H2,1-3H3,(H,21,23)/t16-/m1/s1
InChIKeyGQKANQWIUSRYIU-MRXNPFEDSA-N
XLogP2.82
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (3S)-3-[(4-cyanophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177316
tert-butyl N-[1-[(4-cyanophenyl)methylcarbamoyl]piperidin-3-yl]carbamate
CID 51122186
1-[(4-cyanophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62269126
tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 55877557
tert-butyl 3-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 18116301
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl 3-[[4-(benzylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280915
methyl (3S)-3-[(4-cyanophenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 95637606

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate (CID 94044438) is tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCc2ccc(C#N)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is GQKANQWIUSRYIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)25-18(24)22-10-4-5-16(13-22)17(23)21-12-15-8-6-14(11-20)7-9-15/h6-9,16H,4-5,10,12-13H2,1-3H3,(H,21,23)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 94044438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).