N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide

C16H24N2O4 — CID 95230640

IUPACN-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC[C@@H]2CCN(C(CO)CO)C2)c1
InChIInChI=1S/C16H24N2O4/c1-11-2-3-15(21)14(6-11)16(22)17-7-12-4-5-18(8-12)13(9-19)10-20/h2-3,6,12-13,19-21H,4-5,7-10H2,1H3,(H,17,22)/t12-/m0/s1
InChIKeyUSKLCKLRBIWDDA-LBPRGKRZSA-N
MW308.38 g/mol
LogP0.11
Rot. Bonds6

About N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide

N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide (PubChem CID 95230640) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide
PubChem CID95230640
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC NameN-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide
SMILESCc1ccc(O)c(C(=O)NC[C@@H]2CCN(C(CO)CO)C2)c1
InChIInChI=1S/C16H24N2O4/c1-11-2-3-15(21)14(6-11)16(22)17-7-12-4-5-18(8-12)13(9-19)10-20/h2-3,6,12-13,19-21H,4-5,7-10H2,1H3,(H,17,22)/t12-/m0/s1
InChIKeyUSKLCKLRBIWDDA-LBPRGKRZSA-N
XLogP0.11
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-aminocyclohexyl)methyl]-2-hydroxy-5-methylbenzamide
CID 106124287
2-hydroxy-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 51094816
2-hydroxy-N-[(3-hydroxycyclopentyl)methyl]-5-methylbenzamide
CID 103279879
N-[(3-aminocyclohexyl)methyl]-2-hydroxy-5-methylbenzamide
CID 106123350
2,3-dihydroxy-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 114344239
N-(2-amino-2-cyclopropylethyl)-2-hydroxy-5-methylbenzamide
CID 55242936
2-chloro-N-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 99832914
2-hydroxy-5-methyl-N-[[1-[(3-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 167537285
2,4-dimethyl-N-[(1-propan-2-ylazetidin-3-yl)methyl]benzamide
CID 178151169
2-hydroxy-N-[(2R)-1-hydroxypropan-2-yl]-5-methylbenzamide
CID 79030607
2-hydroxy-5-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375361
N-(2-bromo-2-cyclopropylethyl)-2-hydroxy-5-methylbenzamide
CID 114315762

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide?
The IUPAC name of N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide (CID 95230640) is N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide.
What is the SMILES notation for N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide?
The canonical SMILES for N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide is Cc1ccc(O)c(C(=O)NC[C@@H]2CCN(C(CO)CO)C2)c1.
What is the InChIKey of N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide?
The InChIKey is USKLCKLRBIWDDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-11-2-3-15(21)14(6-11)16(22)17-7-12-4-5-18(8-12)13(9-19)10-20/h2-3,6,12-13,19-21H,4-5,7-10H2,1H3,(H,17,22)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide?
N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide has a molecular weight of 308.38 g/mol, XLogP of 0.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]methyl]-2-hydroxy-5-methylbenzamide is sourced from PubChem (CID 95230640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).