1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea

C16H24N2O2 — CID 100694484

IUPAC1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
SMILESC[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O2/c1-11(17-15(19)18-16(2,3)4)9-12-5-6-14-13(10-12)7-8-20-14/h5-6,10-11H,7-9H2,1-4H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyZZCNILPRMICALQ-NSHDSACASA-N
MW276.38 g/mol
LogP2.65
Rot. Bonds3

About 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea

1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea (PubChem CID 100694484) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
PubChem CID100694484
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
SMILESC[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)NC(C)(C)C
InChIInChI=1S/C16H24N2O2/c1-11(17-15(19)18-16(2,3)4)9-12-5-6-14-13(10-12)7-8-20-14/h5-6,10-11H,7-9H2,1-4H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyZZCNILPRMICALQ-NSHDSACASA-N
XLogP2.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813586
1-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(3,4-dimethylphenyl)urea
CID 100694624
1-(2,6-difluorophenyl)-3-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea
CID 91813585
1-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-thiophen-2-ylurea
CID 100694552
2-(2-chlorophenyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]acetamide
CID 91813491
2-chloro-N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]benzamide
CID 100691959
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
tert-butyl N-[1-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutan-2-yl]carbamate
CID 146515239
(1S)-N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]cyclohex-3-ene-1-carboxamide
CID 100692970
2-benzylsulfanyl-N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]acetamide
CID 100692416
N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 100693287
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-phenylsulfanylpropanamide
CID 100692443

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea (CID 100694484) is 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea is C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea?
The InChIKey is ZZCNILPRMICALQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N2O2/c1-11(17-15(19)18-16(2,3)4)9-12-5-6-14-13(10-12)7-8-20-14/h5-6,10-11H,7-9H2,1-4H3,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea?
1-tert-butyl-3-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea has a molecular weight of 276.38 g/mol, XLogP of 2.65, 3 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)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]urea is sourced from PubChem (CID 100694484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).