trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate

C17H23NO4 — CID 25111498

IUPACtrans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-5-21-15(19)14-10-13(14)11-6-8-12(9-7-11)18-16(20)22-17(2,3)4/h6-9,13-14H,5,10H2,1-4H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyVXYDFYCOGCYNPD-UONOGXRCSA-N
MW305.37 g/mol
LogP3.70
Rot. Bonds4

About trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate (PubChem CID 25111498) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
PubChem CID25111498
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametrans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-5-21-15(19)14-10-13(14)11-6-8-12(9-7-11)18-16(20)22-17(2,3)4/h6-9,13-14H,5,10H2,1-4H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyVXYDFYCOGCYNPD-UONOGXRCSA-N
XLogP3.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate;ethyl (2S,3R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
CID 154809531
tert-butyl-[4-(2-ethoxycarbonylcyclopropyl)phenyl]tin
CID 141092878
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]cyclopropane-1-carboxylate
CID 137365392
ethyl (3S)-1-(2-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylate
CID 67463389
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate
CID 165133313
trans-ethyl (1S,2S)-2-(4-ethenylphenyl)cyclopropane-1-carboxylate
CID 101266257
ethyl (5R)-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 169151613
tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135375018
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
ethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]piperidine-3-carboxylate
CID 46612194
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate (CID 25111498) is trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is VXYDFYCOGCYNPD-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-21-15(19)14-10-13(14)11-6-8-12(9-7-11)18-16(20)22-17(2,3)4/h6-9,13-14H,5,10H2,1-4H3,(H,18,20)/t13-,14+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 25111498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).