benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate

C18H29N3O3 — CID 71301854

IUPACbenzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCN(CCON)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O3/c1-15(2)21(13-17-8-9-20(12-17)10-11-24-19)18(22)23-14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3
InChIKeyGHSYTISLUPBUQY-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.25
Rot. Bonds8

About benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate

benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 71301854) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID71301854
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namebenzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCN(CCON)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O3/c1-15(2)21(13-17-8-9-20(12-17)10-11-24-19)18(22)23-14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3
InChIKeyGHSYTISLUPBUQY-UHFFFAOYSA-N
XLogP2.25
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566579
benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553911
benzyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96554022
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
4-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 139267795
benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
benzyl N-propan-2-yl-N-[[(3R)-pyrrolidin-3-yl]methyl]carbamate
CID 96555674
benzyl N-[[(3R)-piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96555678
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
benzyl N-[[1-(2-chloroacetyl)pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 66566627
tert-butyl N-[[(3R)-1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553536
benzyl N-[[(2R)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-N-propan-2-ylcarbamate
CID 96554050

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 71301854) is benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCN(CCON)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is GHSYTISLUPBUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-15(2)21(13-17-8-9-20(12-17)10-11-24-19)18(22)23-14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3.
What are the key properties of benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 335.45 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 71301854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).