benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate

C25H30ClNO5 — CID 67328003

IUPACbenzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C25H30ClNO5/c1-17(23(29)25(2,3)4)32-24(30)27-21(19-10-12-20(26)13-11-19)14-15-22(28)31-16-18-8-6-5-7-9-18/h5-13,17,21H,14-16H2,1-4H3,(H,27,30)
InChIKeySQVRMNQPRSXERK-UHFFFAOYSA-N
MW459.97 g/mol
LogP5.63
Rot. Bonds9

About benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate

benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate (PubChem CID 67328003) has the molecular formula C25H30ClNO5 and a molecular weight of 459.97 g/mol. Its IUPAC name is benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
PubChem CID67328003
Molecular FormulaC25H30ClNO5
Molecular Weight459.97 g/mol
Exact Mass459.18
IUPAC Namebenzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate
SMILESCC(OC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1)C(=O)C(C)(C)C
InChIInChI=1S/C25H30ClNO5/c1-17(23(29)25(2,3)4)32-24(30)27-21(19-10-12-20(26)13-11-19)14-15-22(28)31-16-18-8-6-5-7-9-18/h5-13,17,21H,14-16H2,1-4H3,(H,27,30)
InChIKeySQVRMNQPRSXERK-UHFFFAOYSA-N
XLogP5.63
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[1-(4-chlorophenyl)-4-oxo-4-phenylmethoxybutyl]carbamoyloxy]-2-methylpropyl] benzoate
CID 66754059
benzyl 4-(acetyloxymethoxycarbonylamino)-4-(4-chlorophenyl)butanoate
CID 66755418
benzyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608690
4-(4-chlorophenyl)-4-[(2-phenylacetyl)oxymethoxycarbonylamino]butanoic acid
CID 66754273
benzyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-chlorophenyl)ethyl]carbamate
CID 150347845
tert-butyl 4-(phenylmethoxycarbonylamino)-4-pyridin-4-ylbutanoate
CID 132512694
5-oxo-5-phenylmethoxy-2-(propan-2-yloxycarbonylamino)pentanoic acid
CID 143664209
4-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-4-(4-chlorophenyl)butanoic acid
CID 66842256
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate (CID 67328003) is benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate is CC(OC(=O)NC(CCC(=O)OCc1ccccc1)c1ccc(Cl)cc1)C(=O)C(C)(C)C.
What is the InChIKey of benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SQVRMNQPRSXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClNO5/c1-17(23(29)25(2,3)4)32-24(30)27-21(19-10-12-20(26)13-11-19)14-15-22(28)31-16-18-8-6-5-7-9-18/h5-13,17,21H,14-16H2,1-4H3,(H,27,30).
What are the key properties of benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate?
benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 459.97 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-chlorophenyl)-4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 67328003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).