trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate

C20H21NO4 — CID 3247382

IUPACtrans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)17-12-16(17)18(15-10-6-3-7-11-15)21-20(23)25-13-14-8-4-2-5-9-14/h2-11,16-18H,12-13H2,1H3,(H,21,23)/t16-,17-,18+/m0/s1
InChIKeyHBWZDUDIAVOLHM-OKZBNKHCSA-N
MW339.39 g/mol
LogP3.46
Rot. Bonds6

About trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate

trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate (PubChem CID 3247382) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
PubChem CID3247382
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nametrans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO4/c1-24-19(22)17-12-16(17)18(15-10-6-3-7-11-15)21-20(23)25-13-14-8-4-2-5-9-14/h2-11,16-18H,12-13H2,1H3,(H,21,23)/t16-,17-,18+/m0/s1
InChIKeyHBWZDUDIAVOLHM-OKZBNKHCSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate (CID 3247382) is trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate is COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
The InChIKey is HBWZDUDIAVOLHM-OKZBNKHCSA-N. The full InChI is InChI=1S/C20H21NO4/c1-24-19(22)17-12-16(17)18(15-10-6-3-7-11-15)21-20(23)25-13-14-8-4-2-5-9-14/h2-11,16-18H,12-13H2,1H3,(H,21,23)/t16-,17-,18+/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate?
trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 3247382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).