hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C18H33N3O4 — CID 143786485

IUPAChexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCCC(C)OC(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)(C)C
InChIInChI=1S/C18H33N3O4/c1-6-7-9-12(2)25-17(24)20-14(18(3,4)5)16(23)21-11-8-10-13(21)15(19)22/h12-14H,6-11H2,1-5H3,(H2,19,22)(H,20,24)
InChIKeyGGKQHWWVRAXUFF-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.18
Rot. Bonds7

About hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate

hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 143786485) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namehexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID143786485
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Namehexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCCC(C)OC(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)(C)C
InChIInChI=1S/C18H33N3O4/c1-6-7-9-12(2)25-17(24)20-14(18(3,4)5)16(23)21-11-8-10-13(21)15(19)22/h12-14H,6-11H2,1-5H3,(H2,19,22)(H,20,24)
InChIKeyGGKQHWWVRAXUFF-UHFFFAOYSA-N
XLogP2.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 70287135
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 71168276
[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 146985093
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 66608629
[1-(trifluoromethyl)cyclobutyl] N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70290394
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
butane;molecular hydrogen;(2S)-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 143355463
tert-butyl N-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 143786485) is hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCCC(C)OC(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)(C)C.
What is the InChIKey of hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GGKQHWWVRAXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-6-7-9-12(2)25-17(24)20-14(18(3,4)5)16(23)21-11-8-10-13(21)15(19)22/h12-14H,6-11H2,1-5H3,(H2,19,22)(H,20,24).
What are the key properties of hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 355.48 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl N-[1-(2-carbamoylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 143786485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).