methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate

C12H21NO5 — CID 22845087

IUPACmethyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C[C@@H](CO)OC(N)=O)C1
InChIInChI=1S/C12H21NO5/c1-17-11(15)9-4-2-3-8(5-9)6-10(7-14)18-12(13)16/h8-10,14H,2-7H2,1H3,(H2,13,16)/t8?,9?,10-/m0/s1
InChIKeyDWOYRENRIKOIKE-RTBKNWGFSA-N
MW259.30 g/mol
LogP0.81
Rot. Bonds5

About methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate

methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate (PubChem CID 22845087) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate
PubChem CID22845087
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Namemethyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C[C@@H](CO)OC(N)=O)C1
InChIInChI=1S/C12H21NO5/c1-17-11(15)9-4-2-3-8(5-9)6-10(7-14)18-12(13)16/h8-10,14H,2-7H2,1H3,(H2,13,16)/t8?,9?,10-/m0/s1
InChIKeyDWOYRENRIKOIKE-RTBKNWGFSA-N
XLogP0.81
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
CID 153277175
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
cis-methyl (1S,3R)-3-aminocyclohexane-1-carboxylate;cis-methyl (1R,3S)-3-aminocyclohexane-1-carboxylate;dihydrochloride
CID 170996917
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
CID 161009973
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
CID 159774506
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl cyclobutanecarboxylate;hydrate
CID 175300594
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
methyl 3-(2-amino-1-sulfanylethyl)cyclohexane-1-carboxylate
CID 58761583
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate (CID 22845087) is methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(C[C@@H](CO)OC(N)=O)C1.
What is the InChIKey of methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate?
The InChIKey is DWOYRENRIKOIKE-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H21NO5/c1-17-11(15)9-4-2-3-8(5-9)6-10(7-14)18-12(13)16/h8-10,14H,2-7H2,1H3,(H2,13,16)/t8?,9?,10-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate?
methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 22845087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).