N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide

C14H16ClNO4 — CID 155912978

IUPACN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-7-2-3-8(4-9(7)15)14(18)16-10-5-19-13-11(17)6-20-12(10)13/h2-4,10-13,17H,5-6H2,1H3,(H,16,18)/t10-,11+,12+,13+/m0/s1
InChIKeyCUQBYMLLUOFCNG-UMSGYPCISA-N
MW297.74 g/mol
LogP0.91
Rot. Bonds2

About N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide (PubChem CID 155912978) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide
PubChem CID155912978
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1Cl
InChIInChI=1S/C14H16ClNO4/c1-7-2-3-8(4-9(7)15)14(18)16-10-5-19-13-11(17)6-20-12(10)13/h2-4,10-13,17H,5-6H2,1H3,(H,16,18)/t10-,11+,12+,13+/m0/s1
InChIKeyCUQBYMLLUOFCNG-UMSGYPCISA-N
XLogP0.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide with MolForge

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Related Compounds

3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 155913999
2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-phenylbenzamide
CID 155917126
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-ethoxybenzamide
CID 155914260
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 156585551
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
CID 146040739
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-chloro-1H-indole-2-carboxamide
CID 156584209
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-(3,4-dichlorophenyl)acetamide
CID 155917808
methyl 3-[[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]-5-hydroxybenzoate
CID 156585419
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)naphthalene-2-carboxamide
CID 175644184

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide (CID 155912978) is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)cc1Cl.
What is the InChIKey of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide?
The InChIKey is CUQBYMLLUOFCNG-UMSGYPCISA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-7-2-3-8(4-9(7)15)14(18)16-10-5-19-13-11(17)6-20-12(10)13/h2-4,10-13,17H,5-6H2,1H3,(H,16,18)/t10-,11+,12+,13+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide?
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide has a molecular weight of 297.74 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 155912978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).