N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide

C14H19BrN2O3 — CID 110202595

IUPACN-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(Br)o2)C[C@H]1CO)C1CC1
InChIInChI=1S/C14H19BrN2O3/c15-13-4-3-11(20-13)6-17-5-10(8-18)12(7-17)16-14(19)9-1-2-9/h3-4,9-10,12,18H,1-2,5-8H2,(H,16,19)/t10-,12+/m0/s1
InChIKeyGQDATPUSGRSWEZ-CMPLNLGQSA-N
MW343.22 g/mol
LogP1.36
Rot. Bonds5

About N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 110202595) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID110202595
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESO=C(N[C@@H]1CN(Cc2ccc(Br)o2)C[C@H]1CO)C1CC1
InChIInChI=1S/C14H19BrN2O3/c15-13-4-3-11(20-13)6-17-5-10(8-18)12(7-17)16-14(19)9-1-2-9/h3-4,9-10,12,18H,1-2,5-8H2,(H,16,19)/t10-,12+/m0/s1
InChIKeyGQDATPUSGRSWEZ-CMPLNLGQSA-N
XLogP1.36
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 110202595) is N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide is O=C(N[C@@H]1CN(Cc2ccc(Br)o2)C[C@H]1CO)C1CC1.
What is the InChIKey of N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is GQDATPUSGRSWEZ-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-13-4-3-11(20-13)6-17-5-10(8-18)12(7-17)16-14(19)9-1-2-9/h3-4,9-10,12,18H,1-2,5-8H2,(H,16,19)/t10-,12+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 343.22 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(5-bromofuran-2-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 110202595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).