tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate

C20H29NO4 — CID 134350510

IUPACtert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-19(2,3)24-17(22)11-13-7-9-14(10-8-13)15-12-16(15)21-18(23)25-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyKYABSRZGDCUIIO-JKSUJKDBSA-N
MW347.46 g/mol
LogP3.95
Rot. Bonds4

About tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate

tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate (PubChem CID 134350510) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
PubChem CID134350510
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO4/c1-19(2,3)24-17(22)11-13-7-9-14(10-8-13)15-12-16(15)21-18(23)25-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3,(H,21,23)/t15-,16+/m0/s1
InChIKeyKYABSRZGDCUIIO-JKSUJKDBSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]acetate
CID 161289804
8-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]anilino]-8-oxooctanoic acid
CID 67457237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate (CID 134350510) is tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc([C@@H]2C[C@H]2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate?
The InChIKey is KYABSRZGDCUIIO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(2,3)24-17(22)11-13-7-9-14(10-8-13)15-12-16(15)21-18(23)25-20(4,5)6/h7-10,15-16H,11-12H2,1-6H3,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate?
tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate has a molecular weight of 347.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]phenyl]acetate is sourced from PubChem (CID 134350510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).