trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C16H21NO4 — CID 10779920

IUPACtrans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-20-15(18)13-9-5-6-10-14(13)17-16(19)21-11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyWYXUXMWISGBQGF-ZIAGYGMSSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds4

About trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 10779920) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID10779920
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-20-15(18)13-9-5-6-10-14(13)17-16(19)21-11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyWYXUXMWISGBQGF-ZIAGYGMSSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 10779920) is trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is WYXUXMWISGBQGF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-15(18)13-9-5-6-10-14(13)17-16(19)21-11-12-7-3-2-4-8-12/h2-4,7-8,13-14H,5-6,9-11H2,1H3,(H,17,19)/t13-,14-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 10779920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).