methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate

C21H23NO4 — CID 50972858

IUPACmethyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)CC1
InChIInChI=1S/C21H23NO4/c1-26-20(25)21(9-10-21)19(24)22-11-8-17(18(23)13-22)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,23H,8-11,13H2,1H3/t17-,18+/m0/s1
InChIKeyNUHMNBHEQGGFIO-ZWKOTPCHSA-N
MW353.42 g/mol
LogP2.47
Rot. Bonds3

About methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate

methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate (PubChem CID 50972858) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate
PubChem CID50972858
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)CC1
InChIInChI=1S/C21H23NO4/c1-26-20(25)21(9-10-21)19(24)22-11-8-17(18(23)13-22)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,23H,8-11,13H2,1H3/t17-,18+/m0/s1
InChIKeyNUHMNBHEQGGFIO-ZWKOTPCHSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-naphthalen-2-ylpiperidine-1-carboxylic acid
CID 22127361
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]propan-1-one
CID 56715170
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 133124285
[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133121327
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
CID 133127141
methyl (3R,4R)-1-methyl-4-naphthalen-2-ylpiperidine-3-carboxylate
CID 10660645
(2-amino-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56720609
(3-amino-1H-pyrazol-5-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 50974295
(2-ethyl-4-pyridinyl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56723097
(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56714390
1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 56722752
6-chloro-2-[2-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 50953484

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate (CID 50972858) is methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2CC[C@@H](c3ccc4ccccc4c3)[C@H](O)C2)CC1.
What is the InChIKey of methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is NUHMNBHEQGGFIO-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H23NO4/c1-26-20(25)21(9-10-21)19(24)22-11-8-17(18(23)13-22)16-7-6-14-4-2-3-5-15(14)12-16/h2-7,12,17-18,23H,8-11,13H2,1H3/t17-,18+/m0/s1.
What are the key properties of methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidine-1-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 50972858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).