cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate

C12H17NO2 — CID 140997237

IUPACcis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]1c1cc[nH]c1
InChIInChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-9(10)8-4-5-13-7-8/h4-5,7,9-10,13H,6H2,1-3H3/t9-,10-/m0/s1
InChIKeyGACKIRCVMRQOJK-UWVGGRQHSA-N
MW207.27 g/mol
LogP2.46
Rot. Bonds2

About cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate

cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate (PubChem CID 140997237) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate
PubChem CID140997237
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Namecis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1C[C@H]1c1cc[nH]c1
InChIInChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-9(10)8-4-5-13-7-8/h4-5,7,9-10,13H,6H2,1-3H3/t9-,10-/m0/s1
InChIKeyGACKIRCVMRQOJK-UWVGGRQHSA-N
XLogP2.46
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 102520338
tert-butyl 2-(1,3-dimethylpyrazol-4-yl)cyclopropane-1-carboxylate
CID 175483286
tert-butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135374954
tert-butyl (2R)-2-(5-bromo-2-pyridinyl)cyclopropane-1-carboxylate
CID 170358870
ditert-butyl bicyclo[2.2.1]hept-2-ene-2,6-dicarboxylate
CID 159874009
cis-(1R,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 118566012
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
tert-butyl 2-(methylamino)cyclopropane-1-carboxylate
CID 156544485
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
CID 25111498
tert-butyl (1S,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99724885

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate (CID 140997237) is cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1C[C@H]1c1cc[nH]c1.
What is the InChIKey of cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate?
The InChIKey is GACKIRCVMRQOJK-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H17NO2/c1-12(2,3)15-11(14)10-6-9(10)8-4-5-13-7-8/h4-5,7,9-10,13H,6H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate?
cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 140997237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).