methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate

C14H18N2O5 — CID 133438070

IUPACmethyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O5/c1-21-14(18)11-3-2-6-15(8-11)13-7-10(9-17)4-5-12(13)16(19)20/h4-5,7,11,17H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyQMQVWOIXLJZQST-NSHDSACASA-N
MW294.31 g/mol
LogP1.48
Rot. Bonds4

About methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate

methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate (PubChem CID 133438070) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
PubChem CID133438070
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2cc(CO)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H18N2O5/c1-21-14(18)11-3-2-6-15(8-11)13-7-10(9-17)4-5-12(13)16(19)20/h4-5,7,11,17H,2-3,6,8-9H2,1H3/t11-/m0/s1
InChIKeyQMQVWOIXLJZQST-NSHDSACASA-N
XLogP1.48
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 1-[5-(hydroxymethyl)-2-nitrophenyl]-5-phenylpiperidine-3-carboxylate
CID 133438522
[3-[3-(azepan-1-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437679
methyl 1-(5-methoxy-2-nitrophenyl)pyrrolidine-3-carboxylate
CID 79033589
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 80711750
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
[3-[2-(methoxymethyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133437883
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
methyl 1-(3,5-difluoro-2-nitrophenyl)piperidine-3-carboxylate
CID 115538389
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate (CID 133438070) is methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2cc(CO)ccc2[N+](=O)[O-])C1.
What is the InChIKey of methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?
The InChIKey is QMQVWOIXLJZQST-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(18)11-3-2-6-15(8-11)13-7-10(9-17)4-5-12(13)16(19)20/h4-5,7,11,17H,2-3,6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate?
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate is sourced from PubChem (CID 133438070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).