cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate

C19H24N2O5 — CID 101218865

IUPACcis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]1NC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O5/c1-25-18(23)14-8-10-16(14)20-17(22)13-7-9-15(13)21-19(24)26-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,22)(H,21,24)/t13-,14+,15+,16-/m1/s1
InChIKeyKOBVCLORGCSZKP-FXUDXRNXSA-N
MW360.41 g/mol
LogP1.76
Rot. Bonds6

About cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate

cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate (PubChem CID 101218865) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
PubChem CID101218865
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namecis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]1NC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O5/c1-25-18(23)14-8-10-16(14)20-17(22)13-7-9-15(13)21-19(24)26-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,22)(H,21,24)/t13-,14+,15+,16-/m1/s1
InChIKeyKOBVCLORGCSZKP-FXUDXRNXSA-N
XLogP1.76
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate with MolForge

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Related Compounds

cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 14423415
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 4-[[(1R,2S)-2-[4-[[(1R,2S)-2-[4-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoylamino]cyclobutanecarbonyl]amino]butanoate
CID 56950351
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
methyl 2-diazo-3-oxo-3-[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024435

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate (CID 101218865) is cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate is COC(=O)[C@H]1CC[C@H]1NC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
The InChIKey is KOBVCLORGCSZKP-FXUDXRNXSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-25-18(23)14-8-10-16(14)20-17(22)13-7-9-15(13)21-19(24)26-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,20,22)(H,21,24)/t13-,14+,15+,16-/m1/s1.
What are the key properties of cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate?
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 101218865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).