tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate

C23H29ClN4O3 — CID 172626587

IUPACtert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(=O)Nc1ccc(-c2cnc(Cl)cc2N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-15(29)26-17-9-7-16(8-10-17)19-13-25-21(24)12-20(19)28-11-5-6-18(14-28)27-22(30)31-23(2,3)4/h7-10,12-13,18H,5-6,11,14H2,1-4H3,(H,26,29)(H,27,30)/t18-/m0/s1
InChIKeyUPHKMTVRFPGHIY-SFHVURJKSA-N
MW444.96 g/mol
LogP4.85
Rot. Bonds4

About tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 172626587) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID172626587
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC Nametert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCC(=O)Nc1ccc(-c2cnc(Cl)cc2N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C23H29ClN4O3/c1-15(29)26-17-9-7-16(8-10-17)19-13-25-21(24)12-20(19)28-11-5-6-18(14-28)27-22(30)31-23(2,3)4/h7-10,12-13,18H,5-6,11,14H2,1-4H3,(H,26,29)(H,27,30)/t18-/m0/s1
InChIKeyUPHKMTVRFPGHIY-SFHVURJKSA-N
XLogP4.85
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626280
tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626331
tert-butyl N-[(3S)-1-[2-chloro-5-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626864
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3S)-1-[2-chloro-5-[1-(oxetan-3-yl)pyrazol-4-yl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626579
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate (CID 172626587) is tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate is CC(=O)Nc1ccc(-c2cnc(Cl)cc2N2CCC[C@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is UPHKMTVRFPGHIY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-15(29)26-17-9-7-16(8-10-17)19-13-25-21(24)12-20(19)28-11-5-6-18(14-28)27-22(30)31-23(2,3)4/h7-10,12-13,18H,5-6,11,14H2,1-4H3,(H,26,29)(H,27,30)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 444.96 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172626587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).