(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide

C15H18N2O3 — CID 129398875

IUPAC(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)NC1(C(N)=O)CC1)CO2
InChIInChI=1S/C15H18N2O3/c1-8-5-10-11(7-20-12(10)6-9(8)2)13(18)17-15(3-4-15)14(16)19/h5-6,11H,3-4,7H2,1-2H3,(H2,16,19)(H,17,18)/t11-/m1/s1
InChIKeyVDXYVBULCBGXTR-LLVKDONJSA-N
MW274.32 g/mol
LogP0.91
Rot. Bonds3

About (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide

(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide (PubChem CID 129398875) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
PubChem CID129398875
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
SMILESCc1cc2c(cc1C)[C@H](C(=O)NC1(C(N)=O)CC1)CO2
InChIInChI=1S/C15H18N2O3/c1-8-5-10-11(7-20-12(10)6-9(8)2)13(18)17-15(3-4-15)14(16)19/h5-6,11H,3-4,7H2,1-2H3,(H2,16,19)(H,17,18)/t11-/m1/s1
InChIKeyVDXYVBULCBGXTR-LLVKDONJSA-N
XLogP0.91
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 97028374
N-(6-aminospiro[3.3]heptan-2-yl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide;hydrochloride
CID 154577851
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
1-[[(3S)-2,3-dihydro-1-benzofuran-3-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 124636976
methyl (E)-4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]but-2-enoate
CID 146141922
1-[(3R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl]-N-ethylazetidine-3-carboxamide
CID 124618490
(3S)-N-[(5-cyclobutyl-4-methyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124618645
(3R)-5,6-dimethyl-N-[1-[2-(methylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124618545
1-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 102553850
5,6-dimethyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 136568001
4-[(5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-2-fluoro-3-methoxybenzoic acid
CID 167752998
(3S)-5,6-dimethyl-N-(4-pyrazol-1-ylpyrimidin-5-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124618677

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The IUPAC name of (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide (CID 129398875) is (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The canonical SMILES for (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide is Cc1cc2c(cc1C)[C@H](C(=O)NC1(C(N)=O)CC1)CO2.
What is the InChIKey of (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
The InChIKey is VDXYVBULCBGXTR-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-8-5-10-11(7-20-12(10)6-9(8)2)13(18)17-15(3-4-15)14(16)19/h5-6,11H,3-4,7H2,1-2H3,(H2,16,19)(H,17,18)/t11-/m1/s1.
What are the key properties of (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide?
(3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-carbamoylcyclopropyl)-5,6-dimethyl-2,3-dihydro-1-benzofuran-3-carboxamide is sourced from PubChem (CID 129398875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).