tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate

C16H28F3NO3 — CID 155199344

IUPACtert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate
SMILESCCCN(C(=O)OC(C)(C)C)C(CC)CCC(C=O)C(F)(F)F
InChIInChI=1S/C16H28F3NO3/c1-6-10-20(14(22)23-15(3,4)5)13(7-2)9-8-12(11-21)16(17,18)19/h11-13H,6-10H2,1-5H3
InChIKeyYZLLVTUGOVTYMI-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate

tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate (PubChem CID 155199344) has the molecular formula C16H28F3NO3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate
PubChem CID155199344
Molecular FormulaC16H28F3NO3
Molecular Weight339.40 g/mol
Exact Mass339.20
IUPAC Nametert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate
SMILESCCCN(C(=O)OC(C)(C)C)C(CC)CCC(C=O)C(F)(F)F
InChIInChI=1S/C16H28F3NO3/c1-6-10-20(14(22)23-15(3,4)5)13(7-2)9-8-12(11-21)16(17,18)19/h11-13H,6-10H2,1-5H3
InChIKeyYZLLVTUGOVTYMI-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]-3-sulfanylpropanoic acid
CID 87312791
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817
tert-butyl N-methyl-N-[(2R)-1-oxopentan-2-yl]carbamate
CID 143576868
tert-butyl N-nonan-4-yl-N-(2-oxoethyl)carbamate
CID 175449353
tert-butyl N-prop-1-enyl-N-propylcarbamate
CID 90845357
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate
CID 88577515
tert-butyl N-amino-N-nonan-3-ylcarbamate
CID 175727450
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020
tert-butyl N-ethyl-N-(4-methyl-3-oxohexan-2-yl)carbamate
CID 123630138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate?
The IUPAC name of tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate (CID 155199344) is tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate is CCCN(C(=O)OC(C)(C)C)C(CC)CCC(C=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate?
The InChIKey is YZLLVTUGOVTYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO3/c1-6-10-20(14(22)23-15(3,4)5)13(7-2)9-8-12(11-21)16(17,18)19/h11-13H,6-10H2,1-5H3.
What are the key properties of tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate?
tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate has a molecular weight of 339.40 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propyl-N-(7,7,7-trifluoro-6-formylheptan-3-yl)carbamate is sourced from PubChem (CID 155199344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).