1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C19H33NO7 — CID 88979422

IUPAC1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(=O)C[C@H](C)CNC(=O)OC(C)(C)C)OC(=O)OC1CCCCC1
InChIInChI=1S/C19H33NO7/c1-13(12-20-17(22)27-19(3,4)5)11-16(21)24-14(2)25-18(23)26-15-9-7-6-8-10-15/h13-15H,6-12H2,1-5H3,(H,20,22)/t13-,14?/m0/s1
InChIKeyMQOUKELTLSEMIY-LSLKUGRBSA-N
MW387.47 g/mol
LogP3.91
Rot. Bonds7

About 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 88979422) has the molecular formula C19H33NO7 and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID88979422
Molecular FormulaC19H33NO7
Molecular Weight387.47 g/mol
Exact Mass387.23
IUPAC Name1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(=O)C[C@H](C)CNC(=O)OC(C)(C)C)OC(=O)OC1CCCCC1
InChIInChI=1S/C19H33NO7/c1-13(12-20-17(22)27-19(3,4)5)11-16(21)24-14(2)25-18(23)26-15-9-7-6-8-10-15/h13-15H,6-12H2,1-5H3,(H,20,22)/t13-,14?/m0/s1
InChIKeyMQOUKELTLSEMIY-LSLKUGRBSA-N
XLogP3.91
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(cyclooctylamino)methyl]-3-methylbutyl]carbamate
CID 107440994
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
tert-butyl N-[2-(2-cyclohexyloxyethylamino)propyl]carbamate
CID 103389977
tert-butyl N-[2-(cycloheptylamino)propyl]carbamate
CID 103387396
tert-butyl N-[2-(cyclohexylamino)-4-methylpentyl]carbamate
CID 107252262
cyclohexyl N-(2-methylpropyl)carbamate
CID 123419142
tert-butyl N-[2-[[(1S)-1-cyclohexylethyl]amino]propyl]carbamate
CID 103390532
2-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70184619
tert-butyl N-[2-(cyclopentylmethylamino)propyl]carbamate
CID 103387805
tert-butyl N-[2-(cycloheptylmethylamino)-3-methylbutyl]carbamate
CID 107254308
tert-butyl (4-propan-2-yloxycarbonyloxycyclohexyl) carbonate
CID 23066882
tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 88979422) is 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(OC(=O)C[C@H](C)CNC(=O)OC(C)(C)C)OC(=O)OC1CCCCC1.
What is the InChIKey of 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is MQOUKELTLSEMIY-LSLKUGRBSA-N. The full InChI is InChI=1S/C19H33NO7/c1-13(12-20-17(22)27-19(3,4)5)11-16(21)24-14(2)25-18(23)26-15-9-7-6-8-10-15/h13-15H,6-12H2,1-5H3,(H,20,22)/t13-,14?/m0/s1.
What are the key properties of 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 387.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxycarbonyloxyethyl (3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 88979422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).