benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate

C17H25NO3 — CID 159978095

IUPACbenzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate
SMILESCOC[C@H](CCC(=O)OCc1ccccc1)NCC1CC1
InChIInChI=1S/C17H25NO3/c1-20-13-16(18-11-14-7-8-14)9-10-17(19)21-12-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3/t16-/m0/s1
InChIKeyQGYGNAFDNNWFLX-INIZCTEOSA-N
MW291.39 g/mol
LogP2.52
Rot. Bonds10

About benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate

benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate (PubChem CID 159978095) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate
PubChem CID159978095
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namebenzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate
SMILESCOC[C@H](CCC(=O)OCc1ccccc1)NCC1CC1
InChIInChI=1S/C17H25NO3/c1-20-13-16(18-11-14-7-8-14)9-10-17(19)21-12-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3/t16-/m0/s1
InChIKeyQGYGNAFDNNWFLX-INIZCTEOSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate?
The IUPAC name of benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate (CID 159978095) is benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate.
What is the SMILES notation for benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate?
The canonical SMILES for benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate is COC[C@H](CCC(=O)OCc1ccccc1)NCC1CC1.
What is the InChIKey of benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate?
The InChIKey is QGYGNAFDNNWFLX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H25NO3/c1-20-13-16(18-11-14-7-8-14)9-10-17(19)21-12-15-5-3-2-4-6-15/h2-6,14,16,18H,7-13H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate?
benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate has a molecular weight of 291.39 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-(cyclopropylmethylamino)-5-methoxypentanoate is sourced from PubChem (CID 159978095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).