tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate

C15H27NO3 — CID 143590014

IUPACtert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CCC=O)CC1
InChIInChI=1S/C15H27NO3/c1-15(2,3)19-14(18)16-11-13-8-6-12(7-9-13)5-4-10-17/h10,12-13H,4-9,11H2,1-3H3,(H,16,18)
InChIKeyNMPHOFVKSUPHLO-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.30
Rot. Bonds5

About tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate (PubChem CID 143590014) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate
PubChem CID143590014
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nametert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CCC=O)CC1
InChIInChI=1S/C15H27NO3/c1-15(2,3)19-14(18)16-11-13-8-6-12(7-9-13)5-4-10-17/h10,12-13H,4-9,11H2,1-3H3,(H,16,18)
InChIKeyNMPHOFVKSUPHLO-UHFFFAOYSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate (CID 143590014) is tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CCC=O)CC1.
What is the InChIKey of tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate?
The InChIKey is NMPHOFVKSUPHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-15(2,3)19-14(18)16-11-13-8-6-12(7-9-13)5-4-10-17/h10,12-13H,4-9,11H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate has a molecular weight of 269.38 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(3-oxopropyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 143590014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).