tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate

C19H28ClN3O3 — CID 86713541

IUPACtert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H28ClN3O3/c1-19(2,3)26-18(25)22-16-5-4-10-23(12-16)13-17(24)21-11-14-6-8-15(20)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyKCRAVKYHZLRGNT-INIZCTEOSA-N
MW381.90 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate (PubChem CID 86713541) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate
PubChem CID86713541
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nametert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C19H28ClN3O3/c1-19(2,3)26-18(25)22-16-5-4-10-23(12-16)13-17(24)21-11-14-6-8-15(20)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3,(H,21,24)(H,22,25)/t16-/m0/s1
InChIKeyKCRAVKYHZLRGNT-INIZCTEOSA-N
XLogP2.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate (CID 86713541) is tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(CC(=O)NCc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate?
The InChIKey is KCRAVKYHZLRGNT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-19(2,3)26-18(25)22-16-5-4-10-23(12-16)13-17(24)21-11-14-6-8-15(20)9-7-14/h6-9,16H,4-5,10-13H2,1-3H3,(H,21,24)(H,22,25)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate has a molecular weight of 381.90 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 86713541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).