tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate

C26H31NO4 — CID 11350695

IUPACtert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)[C@H]1C=CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO4/c1-19(21-14-9-6-10-15-21)27(25(29)30-18-20-12-7-5-8-13-20)23-17-11-16-22(23)24(28)31-26(2,3)4/h5-15,17,19,22-23H,16,18H2,1-4H3/t19-,22-,23-/m0/s1
InChIKeyVGKWKXRSFNPXQJ-VJBMBRPKSA-N
MW421.54 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate

tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate (PubChem CID 11350695) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate
PubChem CID11350695
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nametert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate
SMILESC[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)[C@H]1C=CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C26H31NO4/c1-19(21-14-9-6-10-15-21)27(25(29)30-18-20-12-7-5-8-13-20)23-17-11-16-22(23)24(28)31-26(2,3)4/h5-15,17,19,22-23H,16,18H2,1-4H3/t19-,22-,23-/m0/s1
InChIKeyVGKWKXRSFNPXQJ-VJBMBRPKSA-N
XLogP5.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The IUPAC name of tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate (CID 11350695) is tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate is C[C@@H](c1ccccc1)N(C(=O)OCc1ccccc1)[C@H]1C=CC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate?
The InChIKey is VGKWKXRSFNPXQJ-VJBMBRPKSA-N. The full InChI is InChI=1S/C26H31NO4/c1-19(21-14-9-6-10-15-21)27(25(29)30-18-20-12-7-5-8-13-20)23-17-11-16-22(23)24(28)31-26(2,3)4/h5-15,17,19,22-23H,16,18H2,1-4H3/t19-,22-,23-/m0/s1.
What are the key properties of tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate?
tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S)-2-[[(1S)-1-phenylethyl]-phenylmethoxycarbonylamino]cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 11350695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).