1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine

C17H24N2O4 — CID 100641373

IUPAC1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
SMILESCc1cccc(N2CCC(OC[C@H]3CCOC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-13-3-2-4-16(17(13)19(20)21)18-8-5-15(6-9-18)23-12-14-7-10-22-11-14/h2-4,14-15H,5-12H2,1H3/t14-/m0/s1
InChIKeyHETJWCKYTPZXPU-AWEZNQCLSA-N
MW320.39 g/mol
LogP2.93
Rot. Bonds5

About 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine

1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine (PubChem CID 100641373) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine.

Molecular Properties

Compound Name1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
PubChem CID100641373
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine
SMILESCc1cccc(N2CCC(OC[C@H]3CCOC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-13-3-2-4-16(17(13)19(20)21)18-8-5-15(6-9-18)23-12-14-7-10-22-11-14/h2-4,14-15H,5-12H2,1H3/t14-/m0/s1
InChIKeyHETJWCKYTPZXPU-AWEZNQCLSA-N
XLogP2.93
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-2-nitrophenyl)-4-[[(3R)-oxolan-3-yl]methoxy]piperidine
CID 100641385
1-(2-chloro-4-nitrophenyl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453040
5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453092
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
3-methyl-5-nitro-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]pyridine
CID 133453194
1-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-(oxolan-3-ylmethoxy)piperidine
CID 133453053
8-methyl-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]quinazoline
CID 133453289
2-fluoro-6-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453215
5-bromo-2-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]benzonitrile
CID 133453110
6-nitro-7-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-3H-quinazolin-4-one
CID 137257777
(3-chloro-2-methylphenyl)-[4-[[(3R)-oxolan-3-yl]methoxy]piperidin-1-yl]methanone
CID 100703567
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
The IUPAC name of 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine (CID 100641373) is 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine.
What is the SMILES notation for 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
The canonical SMILES for 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine is Cc1cccc(N2CCC(OC[C@H]3CCOC3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
The InChIKey is HETJWCKYTPZXPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13-3-2-4-16(17(13)19(20)21)18-8-5-15(6-9-18)23-12-14-7-10-22-11-14/h2-4,14-15H,5-12H2,1H3/t14-/m0/s1.
What are the key properties of 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine?
1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine has a molecular weight of 320.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitrophenyl)-4-[[(3S)-oxolan-3-yl]methoxy]piperidine is sourced from PubChem (CID 100641373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).