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

C18H29N3O2 — CID 96553911

IUPACbenzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@H]1CCN(CCN)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-15(2)21(13-17-8-10-20(12-17)11-9-19)18(22)23-14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3/t17-/m0/s1
InChIKeyKBLWOXYIKWOKFT-KRWDZBQOSA-N
MW319.45 g/mol
LogP2.31
Rot. Bonds7

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

benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 96553911) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namebenzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID96553911
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namebenzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(C[C@H]1CCN(CCN)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-15(2)21(13-17-8-10-20(12-17)11-9-19)18(22)23-14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3/t17-/m0/s1
InChIKeyKBLWOXYIKWOKFT-KRWDZBQOSA-N
XLogP2.31
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[[1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566579
benzyl N-[[1-(2-aminooxyethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 71301854
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-[(3S)-3-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanamine
CID 96554158
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 96553911) is benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(C[C@H]1CCN(CCN)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is KBLWOXYIKWOKFT-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15(2)21(13-17-8-10-20(12-17)11-9-19)18(22)23-14-16-6-4-3-5-7-16/h3-7,15,17H,8-14,19H2,1-2H3/t17-/m0/s1.
What are the key properties of benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate?
benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 319.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 96553911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).