methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate

C12H23NO4 — CID 86303559

IUPACmethyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate
SMILESCCCNC(=O)O[C@](C)(C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7-8-13-10(15)17-12(5,9(14)16-6)11(2,3)4/h7-8H2,1-6H3,(H,13,15)/t12-/m1/s1
InChIKeyFWOSMGOMTBREPV-GFCCVEGCSA-N
MW245.32 g/mol
LogP2.10
Rot. Bonds4

About methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate

methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate (PubChem CID 86303559) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate
PubChem CID86303559
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate
SMILESCCCNC(=O)O[C@](C)(C(=O)OC)C(C)(C)C
InChIInChI=1S/C12H23NO4/c1-7-8-13-10(15)17-12(5,9(14)16-6)11(2,3)4/h7-8H2,1-6H3,(H,13,15)/t12-/m1/s1
InChIKeyFWOSMGOMTBREPV-GFCCVEGCSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1,1-trichloro-2-methylpropan-2-yl) N-propylcarbamate
CID 159172104
silyl N-propylcarbamate
CID 174599243
[2-methyl-3-(propylcarbamoyloxy)-2-(propylcarbamoyloxymethyl)propyl] N-propylcarbamate
CID 126540668
tert-butyl N-[2-(propylamino)ethyl]carbamate
CID 14925149
ethyl N-propylcarbamate
CID 12199
methyl 2-methyl-2-(propylcarbamoylamino)pentanoate
CID 43624107
3,3-dimethylbutyl N-propylcarbamate
CID 153156945
tert-butyl N-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
CID 112688730
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
(3-hydroxy-2,2-dimethylpropyl) N-propylcarbamate
CID 54453185
tert-butyl N-butylcarbamate;methane
CID 153346289
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate?
The IUPAC name of methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate (CID 86303559) is methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate.
What is the SMILES notation for methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate?
The canonical SMILES for methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate is CCCNC(=O)O[C@](C)(C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate?
The InChIKey is FWOSMGOMTBREPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H23NO4/c1-7-8-13-10(15)17-12(5,9(14)16-6)11(2,3)4/h7-8H2,1-6H3,(H,13,15)/t12-/m1/s1.
What are the key properties of methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate?
methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate has a molecular weight of 245.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,3,3-trimethyl-2-(propylcarbamoyloxy)butanoate is sourced from PubChem (CID 86303559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).