N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide

C18H21ClN2O3 — CID 97248022

IUPACN-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO)c1ccc(Cl)o1
InChIInChI=1S/C18H21ClN2O3/c19-17-7-6-16(24-17)18(23)20-15-11-21(9-8-14(15)12-22)10-13-4-2-1-3-5-13/h1-7,14-15,22H,8-12H2,(H,20,23)/t14-,15-/m1/s1
InChIKeyXCRUORMMXYVTAU-HUUCEWRRSA-N
MW348.83 g/mol
LogP2.55
Rot. Bonds5

About N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide

N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide (PubChem CID 97248022) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide
PubChem CID97248022
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO)c1ccc(Cl)o1
InChIInChI=1S/C18H21ClN2O3/c19-17-7-6-16(24-17)18(23)20-15-11-21(9-8-14(15)12-22)10-13-4-2-1-3-5-13/h1-7,14-15,22H,8-12H2,(H,20,23)/t14-,15-/m1/s1
InChIKeyXCRUORMMXYVTAU-HUUCEWRRSA-N
XLogP2.55
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124740057
1-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3-phenylurea
CID 98775527
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 97328592
N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-4-methylthiophene-3-carboxamide
CID 98854261
N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-2-carboxamide
CID 124725548
N-[(3R,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-fluoropyridine-3-carboxamide
CID 98887099
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-3,3-difluorobutanamide
CID 125138738
N-[(3R,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 124776779
[(3R,4R)-1-benzyl-3-(propan-2-ylamino)piperidin-4-yl]methanol
CID 129426897
[1-benzyl-3-(propan-2-ylamino)piperidin-4-yl]methanol
CID 71633079
N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000354
[(3R,4S)-1-benzyl-3-(ethylamino)piperidin-4-yl]methanol
CID 97177578

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide?
The IUPAC name of N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide (CID 97248022) is N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide is O=C(N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO)c1ccc(Cl)o1.
What is the InChIKey of N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide?
The InChIKey is XCRUORMMXYVTAU-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c19-17-7-6-16(24-17)18(23)20-15-11-21(9-8-14(15)12-22)10-13-4-2-1-3-5-13/h1-7,14-15,22H,8-12H2,(H,20,23)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide?
N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide has a molecular weight of 348.83 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-5-chlorofuran-2-carboxamide is sourced from PubChem (CID 97248022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).