tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate

C22H30ClN3O4 — CID 176977220

IUPACtert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2cc(Cl)ncc2C#CC2CCOCC2)CC[C@H]1O
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(28)25-17-14-26(9-6-19(17)27)18-12-20(23)24-13-16(18)5-4-15-7-10-29-11-8-15/h12-13,15,17,19,27H,6-11,14H2,1-3H3,(H,25,28)/t17-,19-/m1/s1
InChIKeyVQODEXSAYAVPKI-IEBWSBKVSA-N
MW435.95 g/mol
LogP2.98
Rot. Bonds2

About tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate (PubChem CID 176977220) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
PubChem CID176977220
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Nametert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2cc(Cl)ncc2C#CC2CCOCC2)CC[C@H]1O
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(28)25-17-14-26(9-6-19(17)27)18-12-20(23)24-13-16(18)5-4-15-7-10-29-11-8-15/h12-13,15,17,19,27H,6-11,14H2,1-3H3,(H,25,28)/t17-,19-/m1/s1
InChIKeyVQODEXSAYAVPKI-IEBWSBKVSA-N
XLogP2.98
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R,4R)-1-(2-chloro-5-iodo-4-pyridinyl)-3-hydroxypiperidin-4-yl]carbamate
CID 172626872
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3R,4S)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626334
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[1-(difluoromethyl)pyrazol-4-yl]-4-pyridinyl]-3-methylpiperidin-4-yl]carbamate
CID 172626714
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
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,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate (CID 176977220) is tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(c2cc(Cl)ncc2C#CC2CCOCC2)CC[C@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate?
The InChIKey is VQODEXSAYAVPKI-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(28)25-17-14-26(9-6-19(17)27)18-12-20(23)24-13-16(18)5-4-15-7-10-29-11-8-15/h12-13,15,17,19,27H,6-11,14H2,1-3H3,(H,25,28)/t17-,19-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate has a molecular weight of 435.95 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate is sourced from PubChem (CID 176977220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).