N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

C19H24N4O3 — CID 72858565

IUPACN-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3nc(C)oc3c2)CN1CC1CC1
InChIInChI=1S/C19H24N4O3/c1-11-21-15-6-5-13(7-17(15)26-11)18(24)22-14-8-16(19(25)20-2)23(10-14)9-12-3-4-12/h5-7,12,14,16H,3-4,8-10H2,1-2H3,(H,20,25)(H,22,24)/t14-,16+/m1/s1
InChIKeyYDBJTXKVKQDLQG-ZBFHGGJFSA-N
MW356.43 g/mol
LogP1.46
Rot. Bonds5

About N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide

N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide (PubChem CID 72858565) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
PubChem CID72858565
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3nc(C)oc3c2)CN1CC1CC1
InChIInChI=1S/C19H24N4O3/c1-11-21-15-6-5-13(7-17(15)26-11)18(24)22-14-8-16(19(25)20-2)23(10-14)9-12-3-4-12/h5-7,12,14,16H,3-4,8-10H2,1-2H3,(H,20,25)(H,22,24)/t14-,16+/m1/s1
InChIKeyYDBJTXKVKQDLQG-ZBFHGGJFSA-N
XLogP1.46
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide (CID 72858565) is N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide is CNC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3nc(C)oc3c2)CN1CC1CC1.
What is the InChIKey of N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
The InChIKey is YDBJTXKVKQDLQG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-11-21-15-6-5-13(7-17(15)26-11)18(24)22-14-8-16(19(25)20-2)23(10-14)9-12-3-4-12/h5-7,12,14,16H,3-4,8-10H2,1-2H3,(H,20,25)(H,22,24)/t14-,16+/m1/s1.
What are the key properties of N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide?
N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(cyclopropylmethyl)-5-(methylcarbamoyl)pyrrolidin-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 72858565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).