methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate

C18H29NO6 — CID 59347325

IUPACmethyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)C1C(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-18(2,3)25-17(23)19-11-7-5-6-8-13(20)15-12(16(22)24-4)9-10-14(15)21/h12,15H,5-11H2,1-4H3,(H,19,23)/t12-,15?/m1/s1
InChIKeyJTQBTLFRGQIREG-KEKZHRQWSA-N
MW355.43 g/mol
LogP2.41
Rot. Bonds8

About methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate

methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate (PubChem CID 59347325) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate
PubChem CID59347325
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Namemethyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(=O)C1C(=O)CCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO6/c1-18(2,3)25-17(23)19-11-7-5-6-8-13(20)15-12(16(22)24-4)9-10-14(15)21/h12,15H,5-11H2,1-4H3,(H,19,23)/t12-,15?/m1/s1
InChIKeyJTQBTLFRGQIREG-KEKZHRQWSA-N
XLogP2.41
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-oxopyrrolidine-2-carboxylate
CID 153361350
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate (CID 59347325) is methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC(=O)C1C(=O)CCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate?
The InChIKey is JTQBTLFRGQIREG-KEKZHRQWSA-N. The full InChI is InChI=1S/C18H29NO6/c1-18(2,3)25-17(23)19-11-7-5-6-8-13(20)15-12(16(22)24-4)9-10-14(15)21/h12,15H,5-11H2,1-4H3,(H,19,23)/t12-,15?/m1/s1.
What are the key properties of methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate?
methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 59347325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).