methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate

C19H27NO4 — CID 177318406

IUPACmethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-16-11-9-14(10-12-16)13-5-7-15(8-6-13)17(21)23-4/h9-13,15H,5-8H2,1-4H3,(H,20,22)
InChIKeyZFZIAUDXJDAIRK-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.48
Rot. Bonds3

About methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate

methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate (PubChem CID 177318406) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
PubChem CID177318406
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-16-11-9-14(10-12-16)13-5-7-15(8-6-13)17(21)23-4/h9-13,15H,5-8H2,1-4H3,(H,20,22)
InChIKeyZFZIAUDXJDAIRK-UHFFFAOYSA-N
XLogP4.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate
CID 177359972
tert-butyl N-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]phenyl]carbamate
CID 59419458
methyl 3-cyano-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]anilino]cyclobutane-1-carboxylate
CID 154633975
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 130731444
tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate
CID 177360018
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
CID 25111498

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate (CID 177318406) is methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(NC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate?
The InChIKey is ZFZIAUDXJDAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-16-11-9-14(10-12-16)13-5-7-15(8-6-13)17(21)23-4/h9-13,15H,5-8H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate?
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 177318406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).