(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide

C16H21N3O3 — CID 157014343

IUPAC(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](O)[C@H](C(=O)NCCc2nc3ccccc3o2)C1
InChIInChI=1S/C16H21N3O3/c1-19-9-7-13(20)11(10-19)16(21)17-8-6-15-18-12-4-2-3-5-14(12)22-15/h2-5,11,13,20H,6-10H2,1H3,(H,17,21)/t11-,13+/m1/s1
InChIKeyYKFAQUZJNJXDOE-YPMHNXCESA-N
MW303.36 g/mol
LogP0.80
Rot. Bonds4

About (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide

(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide (PubChem CID 157014343) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
PubChem CID157014343
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
SMILESCN1CC[C@H](O)[C@H](C(=O)NCCc2nc3ccccc3o2)C1
InChIInChI=1S/C16H21N3O3/c1-19-9-7-13(20)11(10-19)16(21)17-8-6-15-18-12-4-2-3-5-14(12)22-15/h2-5,11,13,20H,6-10H2,1H3,(H,17,21)/t11-,13+/m1/s1
InChIKeyYKFAQUZJNJXDOE-YPMHNXCESA-N
XLogP0.80
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpiperidine-3-carboxamide
CID 91766973
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-propanoylpiperidine-4-carboxamide
CID 118764984
(1S,2R,4S,5R)-N-[2-(1,3-benzoxazol-2-yl)ethyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 119070473
N-[2-(1,3-benzoxazol-2-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110741831
(3R,4R)-4-hydroxy-1-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 157016308
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 125172224
N-[2-(1,3-benzoxazol-2-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 110475867
(3R,4R)-4-hydroxy-1-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]piperidine-3-carboxamide
CID 166616622
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-phenylacetamide
CID 110711803
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-bromobenzamide
CID 110711791
N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-(tetrazol-1-yl)butanamide
CID 118776844
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 110711801

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide (CID 157014343) is (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide is CN1CC[C@H](O)[C@H](C(=O)NCCc2nc3ccccc3o2)C1.
What is the InChIKey of (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide?
The InChIKey is YKFAQUZJNJXDOE-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21N3O3/c1-19-9-7-13(20)11(10-19)16(21)17-8-6-15-18-12-4-2-3-5-14(12)22-15/h2-5,11,13,20H,6-10H2,1H3,(H,17,21)/t11-,13+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide?
(3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(1,3-benzoxazol-2-yl)ethyl]-4-hydroxy-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 157014343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).