tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate

C21H29NO4 — CID 67722160

IUPACtert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-19(23)14-11-16-9-12-18(13-10-16)22-20(24)25-15-17-7-5-4-6-8-17/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,22,24)/b14-11+
InChIKeyVQKIGRMFIBSVAS-SDNWHVSQSA-N
MW359.47 g/mol
LogP4.37
Rot. Bonds5

About tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate

tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate (PubChem CID 67722160) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
PubChem CID67722160
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nametert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H29NO4/c1-21(2,3)26-19(23)14-11-16-9-12-18(13-10-16)22-20(24)25-15-17-7-5-4-6-8-17/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,22,24)/b14-11+
InChIKeyVQKIGRMFIBSVAS-SDNWHVSQSA-N
XLogP4.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate (CID 67722160) is tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/C1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate?
The InChIKey is VQKIGRMFIBSVAS-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H29NO4/c1-21(2,3)26-19(23)14-11-16-9-12-18(13-10-16)22-20(24)25-15-17-7-5-4-6-8-17/h4-8,11,14,16,18H,9-10,12-13,15H2,1-3H3,(H,22,24)/b14-11+.
What are the key properties of tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate?
tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate has a molecular weight of 359.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-(phenylmethoxycarbonylamino)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 67722160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).