1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea

C19H35N3O2 — CID 118201135

IUPAC1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea
SMILESC[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C19H35N3O2/c1-11-13-12(19(13,8)9)10-22(11)15(23)14(17(2,3)4)20-16(24)21-18(5,6)7/h11-14H,10H2,1-9H3,(H2,20,21,24)/t11-,12?,13-,14-/m1/s1
InChIKeyWWLMBCHKTOYCIX-ZXCYLUJYSA-N
MW337.51 g/mol
LogP3.00
Rot. Bonds2

About 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea

1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea (PubChem CID 118201135) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea
PubChem CID118201135
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea
SMILESC[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C
InChIInChI=1S/C19H35N3O2/c1-11-13-12(19(13,8)9)10-22(11)15(23)14(17(2,3)4)20-16(24)21-18(5,6)7/h11-14H,10H2,1-9H3,(H2,20,21,24)/t11-,12?,13-,14-/m1/s1
InChIKeyWWLMBCHKTOYCIX-ZXCYLUJYSA-N
XLogP3.00
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea with MolForge

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Related Compounds

methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88949904
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]spiro[3.3]heptane-2-carboxamide
CID 170036292
(2S)-N-(3-amino-1-cyclobutyl-2-hydroxy-3-oxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70318705
methyl 3-[[(2S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-3-cyclobutyl-2-hydroxypropanoate
CID 67562271
N-(1-amino-1,2-dioxohexan-3-yl)-3-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 21016454
(2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 59789474
(2S)-N-(3-amino-1-cyclobutyl-2,3-dioxopropyl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 70296361
3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 175732322
methyl (2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58766711
(2S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908574
(1R,2S)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58028343
5-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 58262650

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea (CID 118201135) is 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea is C[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea?
The InChIKey is WWLMBCHKTOYCIX-ZXCYLUJYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-11-13-12(19(13,8)9)10-22(11)15(23)14(17(2,3)4)20-16(24)21-18(5,6)7/h11-14H,10H2,1-9H3,(H2,20,21,24)/t11-,12?,13-,14-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea?
1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea has a molecular weight of 337.51 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]urea is sourced from PubChem (CID 118201135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).