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

C16H25ClN4O4 — CID 130442292

IUPACtert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCON(O)c1cnc(Cl)cc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25ClN4O4/c1-16(2,3)25-15(22)19-11-6-5-7-20(10-11)12-8-14(17)18-9-13(12)21(23)24-4/h8-9,11,23H,5-7,10H2,1-4H3,(H,19,22)/t11-/m0/s1
InChIKeyABYSJFACUIDSAL-NSHDSACASA-N
MW372.85 g/mol
LogP2.99
Rot. Bonds4

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

tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate (PubChem CID 130442292) has the molecular formula C16H25ClN4O4 and a molecular weight of 372.85 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
PubChem CID130442292
Molecular FormulaC16H25ClN4O4
Molecular Weight372.85 g/mol
Exact Mass372.16
IUPAC Nametert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
SMILESCON(O)c1cnc(Cl)cc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25ClN4O4/c1-16(2,3)25-15(22)19-11-6-5-7-20(10-11)12-8-14(17)18-9-13(12)21(23)24-4/h8-9,11,23H,5-7,10H2,1-4H3,(H,19,22)/t11-/m0/s1
InChIKeyABYSJFACUIDSAL-NSHDSACASA-N
XLogP2.99
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3S)-1-[5-(4-acetamidophenyl)-2-chloro-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626587
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
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-[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-[(3S)-1-[2-chloro-5-[4-[(4-hydroxycyclohexyl)carbamoyl]phenyl]-4-pyridinyl]piperidin-3-yl]carbamate
CID 172626280
tert-butyl N-[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl]carbamate
CID 59332360
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
tert-butyl N-[(3R)-1-[5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 58853857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate (CID 130442292) is tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate is CON(O)c1cnc(Cl)cc1N1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
The InChIKey is ABYSJFACUIDSAL-NSHDSACASA-N. The full InChI is InChI=1S/C16H25ClN4O4/c1-16(2,3)25-15(22)19-11-6-5-7-20(10-11)12-8-14(17)18-9-13(12)21(23)24-4/h8-9,11,23H,5-7,10H2,1-4H3,(H,19,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate has a molecular weight of 372.85 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 130442292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).