tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate

C20H29NO4 — CID 67524570

IUPACtert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-13-15(14-11-9-8-10-12-14)20(13,16(22)24-18(2,3)4)21-17(23)25-19(5,6)7/h8-13,15H,1-7H3,(H,21,23)/t13-,15-,20+/m1/s1
InChIKeyNGZULNRLUOTWEW-RCDCFZSISA-N
MW347.46 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate

tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate (PubChem CID 67524570) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
PubChem CID67524570
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
SMILESC[C@@H]1[C@H](c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4/c1-13-15(14-11-9-8-10-12-14)20(13,16(22)24-18(2,3)4)21-17(23)25-19(5,6)7/h8-13,15H,1-7H3,(H,21,23)/t13-,15-,20+/m1/s1
InChIKeyNGZULNRLUOTWEW-RCDCFZSISA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate (CID 67524570) is tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate is C[C@@H]1[C@H](c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is NGZULNRLUOTWEW-RCDCFZSISA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-15(14-11-9-8-10-12-14)20(13,16(22)24-18(2,3)4)21-17(23)25-19(5,6)7/h8-13,15H,1-7H3,(H,21,23)/t13-,15-,20+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 67524570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).