cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate

C20H21NO4 — CID 101268070

IUPACcis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
SMILESO=C(N[C@H]1CC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-19(24-13-15-7-3-1-4-8-15)17-11-12-18(17)21-20(23)25-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)/t17-,18+/m1/s1
InChIKeyFRFINJWREHLVOM-MSOLQXFVSA-N
MW339.39 g/mol
LogP3.43
Rot. Bonds6

About cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate

cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate (PubChem CID 101268070) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
PubChem CID101268070
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Namecis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
SMILESO=C(N[C@H]1CC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H21NO4/c22-19(24-13-15-7-3-1-4-8-15)17-11-12-18(17)21-20(23)25-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)/t17-,18+/m1/s1
InChIKeyFRFINJWREHLVOM-MSOLQXFVSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
CID 285247
Z-D-Orn(Z)-OH
CID 102777
(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 16218812
N-((Phenylmethoxy)carbonyl)-L-phenylalanine ethyl ester
CID 34309
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
5-(Carbobenzoxyamino)valeric acid
CID 3690024
4-Oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 273366
N-((Phenylmethoxy)carbonyl)-D-phenylalanine ethenyl ester
CID 47328
N-Benzyloxycarbonyl-DL-phenylalanine vinyl ester
CID 47329
N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine
CID 7269422
N2,N6-Dibenzyloxycarbonyl-L-lysine
CID 98197
3-Benzyloxycarbonylamino-2-oxo-4-phenyl-butyric acid ethyl ester
CID 14393171

Frequently Asked Questions

What is the IUPAC name of cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The IUPAC name of cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate (CID 101268070) is cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate.
What is the SMILES notation for cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The canonical SMILES for cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate is O=C(N[C@H]1CC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
The InChIKey is FRFINJWREHLVOM-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H21NO4/c22-19(24-13-15-7-3-1-4-8-15)17-11-12-18(17)21-20(23)25-14-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)/t17-,18+/m1/s1.
What are the key properties of cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate?
cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-benzyl (1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate is sourced from PubChem (CID 101268070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).