tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid

C15H21NO5 — CID 70980362

IUPACtert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C14H19NO2.CH2O3/c1-14(2,3)17-13(16)15-12-9-11(12)10-7-5-4-6-8-10;2-1(3)4/h4-8,11-12H,9H2,1-3H3,(H,15,16);(H2,2,3,4)/t11-,12+;/m1./s1
InChIKeyYEXDPPQVHBLBHI-LYCTWNKOSA-N
MW295.34 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid

tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid (PubChem CID 70980362) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
PubChem CID70980362
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Nametert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C14H19NO2.CH2O3/c1-14(2,3)17-13(16)15-12-9-11(12)10-7-5-4-6-8-10;2-1(3)4/h4-8,11-12H,9H2,1-3H3,(H,15,16);(H2,2,3,4)/t11-,12+;/m1./s1
InChIKeyYEXDPPQVHBLBHI-LYCTWNKOSA-N
XLogP3.29
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid?
The IUPAC name of tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid (CID 70980362) is tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H]1c1ccccc1.O=C(O)O.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid?
The InChIKey is YEXDPPQVHBLBHI-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H19NO2.CH2O3/c1-14(2,3)17-13(16)15-12-9-11(12)10-7-5-4-6-8-10;2-1(3)4/h4-8,11-12H,9H2,1-3H3,(H,15,16);(H2,2,3,4)/t11-,12+;/m1./s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid?
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid has a molecular weight of 295.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid is sourced from PubChem (CID 70980362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).