(3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

C15H21BrN2O3 — CID 110203727

IUPAC(3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2ccc(Br)o2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C15H21BrN2O3/c1-20-9-10-6-18(7-12-4-5-14(16)21-12)8-13(10)15(19)17-11-2-3-11/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,17,19)/t10-,13+/m0/s1
InChIKeyRUQGKDRIYUGTHU-GXFFZTMASA-N
MW357.25 g/mol
LogP2.02
Rot. Bonds6

About (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (PubChem CID 110203727) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
PubChem CID110203727
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name(3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide
SMILESCOC[C@@H]1CN(Cc2ccc(Br)o2)C[C@H]1C(=O)NC1CC1
InChIInChI=1S/C15H21BrN2O3/c1-20-9-10-6-18(7-12-4-5-14(16)21-12)8-13(10)15(19)17-11-2-3-11/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,17,19)/t10-,13+/m0/s1
InChIKeyRUQGKDRIYUGTHU-GXFFZTMASA-N
XLogP2.02
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide (CID 110203727) is (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is COC[C@@H]1CN(Cc2ccc(Br)o2)C[C@H]1C(=O)NC1CC1.
What is the InChIKey of (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
The InChIKey is RUQGKDRIYUGTHU-GXFFZTMASA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-20-9-10-6-18(7-12-4-5-14(16)21-12)8-13(10)15(19)17-11-2-3-11/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,17,19)/t10-,13+/m0/s1.
What are the key properties of (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide has a molecular weight of 357.25 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(5-bromofuran-2-yl)methyl]-N-cyclopropyl-4-(methoxymethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 110203727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).