tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate

C20H29NO4 — CID 121309335

IUPACtert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate
SMILESCCC(C)OC(=O)N[C@@H]1C[C@H]1c1ccccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-13(2)24-19(23)21-17-12-16(17)15-10-8-7-9-14(15)11-18(22)25-20(3,4)5/h7-10,13,16-17H,6,11-12H2,1-5H3,(H,21,23)/t13?,16-,17+/m0/s1
InChIKeyKOJSOOFPFHGIJK-ZMKYACIDSA-N
MW347.46 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate

tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate (PubChem CID 121309335) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate
PubChem CID121309335
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate
SMILESCCC(C)OC(=O)N[C@@H]1C[C@H]1c1ccccc1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-6-13(2)24-19(23)21-17-12-16(17)15-10-8-7-9-14(15)11-18(22)25-20(3,4)5/h7-10,13,16-17H,6,11-12H2,1-5H3,(H,21,23)/t13?,16-,17+/m0/s1
InChIKeyKOJSOOFPFHGIJK-ZMKYACIDSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate (CID 121309335) is tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate is CCC(C)OC(=O)N[C@@H]1C[C@H]1c1ccccc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate?
The InChIKey is KOJSOOFPFHGIJK-ZMKYACIDSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-13(2)24-19(23)21-17-12-16(17)15-10-8-7-9-14(15)11-18(22)25-20(3,4)5/h7-10,13,16-17H,6,11-12H2,1-5H3,(H,21,23)/t13?,16-,17+/m0/s1.
What are the key properties of tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate?
tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate has a molecular weight of 347.46 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(1S,2R)-2-(butan-2-yloxycarbonylamino)cyclopropyl]phenyl]acetate is sourced from PubChem (CID 121309335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).