N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide

C14H15NO — CID 141293145

IUPACN-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide
SMILESC[C@H](NC(=O)C1=C2C=CC=C2C=C1)C1CC1
InChIInChI=1S/C14H15NO/c1-9(10-5-6-10)15-14(16)13-8-7-11-3-2-4-12(11)13/h2-4,7-10H,5-6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeySHXILMKESMHJKS-VIFPVBQESA-N
MW213.28 g/mol
LogP2.26
Rot. Bonds3

About N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide

N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide (PubChem CID 141293145) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide
PubChem CID141293145
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC NameN-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide
SMILESC[C@H](NC(=O)C1=C2C=CC=C2C=C1)C1CC1
InChIInChI=1S/C14H15NO/c1-9(10-5-6-10)15-14(16)13-8-7-11-3-2-4-12(11)13/h2-4,7-10H,5-6H2,1H3,(H,15,16)/t9-/m0/s1
InChIKeySHXILMKESMHJKS-VIFPVBQESA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide (CID 141293145) is N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide is C[C@H](NC(=O)C1=C2C=CC=C2C=C1)C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide?
The InChIKey is SHXILMKESMHJKS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15NO/c1-9(10-5-6-10)15-14(16)13-8-7-11-3-2-4-12(11)13/h2-4,7-10H,5-6H2,1H3,(H,15,16)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide?
N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide has a molecular weight of 213.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]pentalene-1-carboxamide is sourced from PubChem (CID 141293145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).