methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate

C14H18ClNO3 — CID 133118121

IUPACmethyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-19-14(18)13-8-12(17)5-6-16(13)9-10-3-2-4-11(15)7-10/h2-4,7,12-13,17H,5-6,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyRBFJOVNHHGXHAS-OLZOCXBDSA-N
MW283.75 g/mol
LogP1.84
Rot. Bonds3

About methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate

methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate (PubChem CID 133118121) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
PubChem CID133118121
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Namemethyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1Cc1cccc(Cl)c1
InChIInChI=1S/C14H18ClNO3/c1-19-14(18)13-8-12(17)5-6-16(13)9-10-3-2-4-11(15)7-10/h2-4,7,12-13,17H,5-6,8-9H2,1H3/t12-,13+/m1/s1
InChIKeyRBFJOVNHHGXHAS-OLZOCXBDSA-N
XLogP1.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
[1-[(3-chlorophenyl)methyl]-3-methylpyrrolidin-2-yl]methanol
CID 102788253
methyl (2S,4S)-1-[2-(3-chlorophenyl)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 102554138
methyl (2R,4S)-4-hydroxy-1-[(4-methoxynaphthalen-1-yl)methyl]piperidine-2-carboxylate
CID 50966992
methyl (2S,4R)-1-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-4-hydroxypiperidine-2-carboxylate
CID 133109552
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
methyl (2R,4S)-4-hydroxy-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-2-carboxylate
CID 50972892
1-[(3-chlorophenyl)methyl]piperidine-2-carboxamide
CID 21105013
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate (CID 133118121) is methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1Cc1cccc(Cl)c1.
What is the InChIKey of methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate?
The InChIKey is RBFJOVNHHGXHAS-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-19-14(18)13-8-12(17)5-6-16(13)9-10-3-2-4-11(15)7-10/h2-4,7,12-13,17H,5-6,8-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate?
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate has a molecular weight of 283.75 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 133118121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).