dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate

C20H25NO6 — CID 102123553

IUPACdimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)OC)C1C=CCCC1
InChIInChI=1S/C20H25NO6/c1-25-18(22)16(15-11-7-4-8-12-15)17(19(23)26-2)21-20(24)27-13-14-9-5-3-6-10-14/h3,5-7,9-11,15-17H,4,8,12-13H2,1-2H3,(H,21,24)/t15?,16-,17+/m1/s1
InChIKeyJYJAGEIRNROUGX-FGJGXXMFSA-N
MW375.42 g/mol
LogP2.60
Rot. Bonds7

About dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate

dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate (PubChem CID 102123553) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate
PubChem CID102123553
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Namedimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)OC)C1C=CCCC1
InChIInChI=1S/C20H25NO6/c1-25-18(22)16(15-11-7-4-8-12-15)17(19(23)26-2)21-20(24)27-13-14-9-5-3-6-10-14/h3,5-7,9-11,15-17H,4,8,12-13H2,1-2H3,(H,21,24)/t15?,16-,17+/m1/s1
InChIKeyJYJAGEIRNROUGX-FGJGXXMFSA-N
XLogP2.60
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
benzyl N-[(1S)-cyclohex-2-en-1-yl]carbamate
CID 129365778
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
cyclopentyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 171836039
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
benzyl N-(1-cyclobutyloxy-3-hydroxypropan-2-yl)carbamate
CID 170167802
methyl (2S)-2-cyclopentyloxy-3-(phenylmethoxycarbonylamino)propanoate
CID 169233741

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate?
The IUPAC name of dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate (CID 102123553) is dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate?
The canonical SMILES for dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C(=O)OC)C1C=CCCC1.
What is the InChIKey of dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate?
The InChIKey is JYJAGEIRNROUGX-FGJGXXMFSA-N. The full InChI is InChI=1S/C20H25NO6/c1-25-18(22)16(15-11-7-4-8-12-15)17(19(23)26-2)21-20(24)27-13-14-9-5-3-6-10-14/h3,5-7,9-11,15-17H,4,8,12-13H2,1-2H3,(H,21,24)/t15?,16-,17+/m1/s1.
What are the key properties of dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate?
dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate has a molecular weight of 375.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 102123553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).