N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

C20H29N3O4 — CID 11943770

IUPACN-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H29N3O4/c1-3-14(2)21-20(25)22-19(24)13-23-9-4-6-16(23)15-7-8-17-18(12-15)27-11-5-10-26-17/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3,(H2,21,22,24,25)/t14-,16-/m1/s1
InChIKeyXXFFMKRDMFHMEV-GDBMZVCRSA-N
MW375.47 g/mol
LogP2.61
Rot. Bonds5

About N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide

N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (PubChem CID 11943770) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
PubChem CID11943770
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H29N3O4/c1-3-14(2)21-20(25)22-19(24)13-23-9-4-6-16(23)15-7-8-17-18(12-15)27-11-5-10-26-17/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3,(H2,21,22,24,25)/t14-,16-/m1/s1
InChIKeyXXFFMKRDMFHMEV-GDBMZVCRSA-N
XLogP2.61
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 124728540
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide
CID 9402588
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9434707
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 26520874
N-(cyclopropylcarbamoyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802404
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 51223853
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 40846595
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 9402996
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[(1S)-1-(4-methylphenyl)propyl]acetamide
CID 124820587
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26520991

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide (CID 11943770) is N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is CC[C@@H](C)NC(=O)NC(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is XXFFMKRDMFHMEV-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-3-14(2)21-20(25)22-19(24)13-23-9-4-6-16(23)15-7-8-17-18(12-15)27-11-5-10-26-17/h7-8,12,14,16H,3-6,9-11,13H2,1-2H3,(H2,21,22,24,25)/t14-,16-/m1/s1.
What are the key properties of N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide?
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 375.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 11943770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).