benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate

C30H38ClN3O5 — CID 69041796

IUPACbenzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(N)C1(c2cccc(Cl)c2)CCC(N2CCN(C(=O)OCc3ccccc3)CC2=O)CC1
InChIInChI=1S/C30H38ClN3O5/c1-29(2,3)39-27(36)26(32)30(22-10-7-11-23(31)18-22)14-12-24(13-15-30)34-17-16-33(19-25(34)35)28(37)38-20-21-8-5-4-6-9-21/h4-11,18,24,26H,12-17,19-20,32H2,1-3H3
InChIKeyCBHGNNMBFSSTRW-UHFFFAOYSA-N
MW556.10 g/mol
LogP4.67
Rot. Bonds6

About benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate

benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate (PubChem CID 69041796) has the molecular formula C30H38ClN3O5 and a molecular weight of 556.10 g/mol. Its IUPAC name is benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate
PubChem CID69041796
Molecular FormulaC30H38ClN3O5
Molecular Weight556.10 g/mol
Exact Mass555.25
IUPAC Namebenzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)C(N)C1(c2cccc(Cl)c2)CCC(N2CCN(C(=O)OCc3ccccc3)CC2=O)CC1
InChIInChI=1S/C30H38ClN3O5/c1-29(2,3)39-27(36)26(32)30(22-10-7-11-23(31)18-22)14-12-24(13-15-30)34-17-16-33(19-25(34)35)28(37)38-20-21-8-5-4-6-9-21/h4-11,18,24,26H,12-17,19-20,32H2,1-3H3
InChIKeyCBHGNNMBFSSTRW-UHFFFAOYSA-N
XLogP4.67
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.10
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(3R)-1-[3-(3-chlorophenyl)propanoyl]piperidin-3-yl]-3-oxopiperazine-1-carboxylate
CID 99787578
tert-butyl (2S)-2-amino-2-(1-phenylcyclopropyl)acetate
CID 175653869
benzyl 4-(3-chlorophenoxy)-3-oxopiperidine-1-carboxylate
CID 20548879
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
CID 156716445
ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
CID 69040017
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
CID 70295374
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[(3-chlorophenyl)-ethylcarbamoyl]-4-phenylpiperidine-1-carboxylate
CID 67419760
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733
1-O-benzyl 2-O-tert-butyl (2R)-2-phenylazetidine-1,2-dicarboxylate
CID 102450732

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate (CID 69041796) is benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)C(N)C1(c2cccc(Cl)c2)CCC(N2CCN(C(=O)OCc3ccccc3)CC2=O)CC1.
What is the InChIKey of benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is CBHGNNMBFSSTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O5/c1-29(2,3)39-27(36)26(32)30(22-10-7-11-23(31)18-22)14-12-24(13-15-30)34-17-16-33(19-25(34)35)28(37)38-20-21-8-5-4-6-9-21/h4-11,18,24,26H,12-17,19-20,32H2,1-3H3.
What are the key properties of benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate?
benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 556.10 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 69041796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).