benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate

C17H26N2O3 — CID 66564312

IUPACbenzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)N(CCO)[C@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-14(2)19(10-11-20)16-8-9-18(12-16)17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16,20H,8-13H2,1-2H3/t16-/m0/s1
InChIKeyIWNADRRBQYAASW-INIZCTEOSA-N
MW306.41 g/mol
LogP2.10
Rot. Bonds6

About benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate

benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 66564312) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID66564312
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namebenzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)N(CCO)[C@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O3/c1-14(2)19(10-11-20)16-8-9-18(12-16)17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16,20H,8-13H2,1-2H3/t16-/m0/s1
InChIKeyIWNADRRBQYAASW-INIZCTEOSA-N
XLogP2.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (3R)-3-[2-hydroxyethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564317
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate (CID 66564312) is benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)N(CCO)[C@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is IWNADRRBQYAASW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-14(2)19(10-11-20)16-8-9-18(12-16)17(21)22-13-15-6-4-3-5-7-15/h3-7,14,16,20H,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate?
benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).