methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate

C19H27NO3 — CID 96556685

IUPACmethyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N2CC[C@H](c3ccccc3)[C@@H](C)C2)[C@@H](O)C1
InChIInChI=1S/C19H27NO3/c1-13-12-20(9-8-16(13)14-6-4-3-5-7-14)17-10-15(11-18(17)21)19(22)23-2/h3-7,13,15-18,21H,8-12H2,1-2H3/t13-,15-,16-,17+,18-/m0/s1
InChIKeyBBFPQCGIBKPOHV-FUJDEKNSSA-N
MW317.43 g/mol
LogP2.42
Rot. Bonds3

About methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate

methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate (PubChem CID 96556685) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate
PubChem CID96556685
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Namemethyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](N2CC[C@H](c3ccccc3)[C@@H](C)C2)[C@@H](O)C1
InChIInChI=1S/C19H27NO3/c1-13-12-20(9-8-16(13)14-6-4-3-5-7-14)17-10-15(11-18(17)21)19(22)23-2/h3-7,13,15-18,21H,8-12H2,1-2H3/t13-,15-,16-,17+,18-/m0/s1
InChIKeyBBFPQCGIBKPOHV-FUJDEKNSSA-N
XLogP2.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

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CID 15806625
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ethyl 1-[(1R,2S,4S)-2-hydroxy-4-methoxycarbonylcyclopentyl]piperidine-4-carboxylate
CID 95786112
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (1S,3R,4S)-3-[4-(4-fluoroanilino)piperidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
CID 98799931
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl (1R,2S,3R,5R,6S)-6-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 11119313
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
CID 100862255
methyl (1S,3R,4R)-3-hydroxy-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]cyclopentane-1-carboxylate
CID 96522246
2-(2-methoxyethylamino)-1-(3-methyl-4-phenylpiperidin-1-yl)ethanone;hydrochloride
CID 119805743

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate (CID 96556685) is methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate is COC(=O)[C@H]1C[C@@H](N2CC[C@H](c3ccccc3)[C@@H](C)C2)[C@@H](O)C1.
What is the InChIKey of methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate?
The InChIKey is BBFPQCGIBKPOHV-FUJDEKNSSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13-12-20(9-8-16(13)14-6-4-3-5-7-14)17-10-15(11-18(17)21)19(22)23-2/h3-7,13,15-18,21H,8-12H2,1-2H3/t13-,15-,16-,17+,18-/m0/s1.
What are the key properties of methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate?
methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R)-3-hydroxy-4-[(3R,4S)-3-methyl-4-phenylpiperidin-1-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 96556685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).