N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide

C16H20N2O2 — CID 161440078

IUPACN-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide
SMILESCOCCN1CC[C@H](NC(=O)C2=C3C=CC=C3C=C2)C1
InChIInChI=1S/C16H20N2O2/c1-20-10-9-18-8-7-13(11-18)17-16(19)15-6-5-12-3-2-4-14(12)15/h2-6,13H,7-11H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyVZDQFUQFQAQIOL-ZDUSSCGKSA-N
MW272.35 g/mol
LogP1.19
Rot. Bonds5

About N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide

N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide (PubChem CID 161440078) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide
PubChem CID161440078
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide
SMILESCOCCN1CC[C@H](NC(=O)C2=C3C=CC=C3C=C2)C1
InChIInChI=1S/C16H20N2O2/c1-20-10-9-18-8-7-13(11-18)17-16(19)15-6-5-12-3-2-4-14(12)15/h2-6,13H,7-11H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyVZDQFUQFQAQIOL-ZDUSSCGKSA-N
XLogP1.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide (CID 161440078) is N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide is COCCN1CC[C@H](NC(=O)C2=C3C=CC=C3C=C2)C1.
What is the InChIKey of N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
The InChIKey is VZDQFUQFQAQIOL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-20-10-9-18-8-7-13(11-18)17-16(19)15-6-5-12-3-2-4-14(12)15/h2-6,13H,7-11H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide?
N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide has a molecular weight of 272.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]pentalene-1-carboxamide is sourced from PubChem (CID 161440078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).