ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate

C22H30ClNO6 — CID 165133313

IUPACethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C[C@@H]1c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C22H30ClNO6/c1-8-28-18(25)15-12-14(15)13-9-10-17(16(23)11-13)24(19(26)29-21(2,3)4)20(27)30-22(5,6)7/h9-11,14-15H,8,12H2,1-7H3/t14-,15?/m1/s1
InChIKeyMITAVKUATOIOJX-GICMACPYSA-N
MW439.94 g/mol
LogP5.68
Rot. Bonds4

About ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate

ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate (PubChem CID 165133313) has the molecular formula C22H30ClNO6 and a molecular weight of 439.94 g/mol. Its IUPAC name is ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate
PubChem CID165133313
Molecular FormulaC22H30ClNO6
Molecular Weight439.94 g/mol
Exact Mass439.18
IUPAC Nameethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1C[C@@H]1c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C22H30ClNO6/c1-8-28-18(25)15-12-14(15)13-9-10-17(16(23)11-13)24(19(26)29-21(2,3)4)20(27)30-22(5,6)7/h9-11,14-15H,8,12H2,1-7H3/t14-,15?/m1/s1
InChIKeyMITAVKUATOIOJX-GICMACPYSA-N
XLogP5.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.94
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-chloro-4-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 167287354
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
CID 25111498
tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
cis-ethyl (1S,2R)-2-naphthalen-2-ylcyclopropane-1-carboxylate
CID 15758689
ethyl 2-(4-methyl-3-methylsulfonylphenyl)cyclopropane-1-carboxylate
CID 164906873
cis-ethyl (1S,2R)-2-(2-chlorophenyl)cyclopropane-1-carboxylate
CID 86338840
tert-butyl-[4-(2-ethoxycarbonylcyclopropyl)phenyl]tin
CID 141092878
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
CID 102520338
ethyl 2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 57429659
trans-ethyl (1S,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 90226075
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate (CID 165133313) is ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate is CCOC(=O)C1C[C@@H]1c1ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate?
The InChIKey is MITAVKUATOIOJX-GICMACPYSA-N. The full InChI is InChI=1S/C22H30ClNO6/c1-8-28-18(25)15-12-14(15)13-9-10-17(16(23)11-13)24(19(26)29-21(2,3)4)20(27)30-22(5,6)7/h9-11,14-15H,8,12H2,1-7H3/t14-,15?/m1/s1.
What are the key properties of ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate?
ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate has a molecular weight of 439.94 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 165133313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).