tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H31NO5 — CID 170702034

IUPACtert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(CCC=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-17(7,8)10-9-11-19/h11H,9-10,12H2,1-8H3
InChIKeyRBQVMTPEXGKCHG-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170702034) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID170702034
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(CCC=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31NO5/c1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-17(7,8)10-9-11-19/h11H,9-10,12H2,1-8H3
InChIKeyRBQVMTPEXGKCHG-UHFFFAOYSA-N
XLogP4.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-carbamimidoyl-N-(4-oxobutyl)carbamate
CID 152648793
4,4,8-trimethylnon-7-enal
CID 121006941
tert-butyl N-[(E)-but-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11777975
tert-butyl N-(5,5-dimethylhexa-2,3-dienyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11609526
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
tert-butyl N-ethyl-N-(2-methyl-1-oxopropan-2-yl)carbamate
CID 86714540
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoic acid
CID 175290344
tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
tert-butyl 2,2-dideuterio-4-oxobutanoate
CID 118260318
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-ethyl-N-(2-formamidoethyl)carbamate
CID 177330267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170702034) is tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(CCC=O)CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RBQVMTPEXGKCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-15(2,3)22-13(20)18(14(21)23-16(4,5)6)12-17(7,8)10-9-11-19/h11H,9-10,12H2,1-8H3.
What are the key properties of tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 329.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-dimethyl-5-oxopentyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170702034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).