tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate

C19H30N2O2 — CID 10358533

IUPACtert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H30N2O2/c1-5-17(20-18(22)23-19(2,3)4)16-11-12-21(14-16)13-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,20,22)/t16?,17-/m0/s1
InChIKeyBZVDTXXKHHRAKK-DJNXLDHESA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate

tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate (PubChem CID 10358533) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate
PubChem CID10358533
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C19H30N2O2/c1-5-17(20-18(22)23-19(2,3)4)16-11-12-21(14-16)13-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,20,22)/t16?,17-/m0/s1
InChIKeyBZVDTXXKHHRAKK-DJNXLDHESA-N
XLogP3.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S)-1-[(3R)-1-benzylpyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 11024794
tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298
tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
CID 86587101
tert-butyl N-[(3S,4R)-1-benzyl-3-cyanopiperidin-4-yl]carbamate
CID 155294397
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69001141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate (CID 10358533) is tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate?
The InChIKey is BZVDTXXKHHRAKK-DJNXLDHESA-N. The full InChI is InChI=1S/C19H30N2O2/c1-5-17(20-18(22)23-19(2,3)4)16-11-12-21(14-16)13-15-9-7-6-8-10-15/h6-10,16-17H,5,11-14H2,1-4H3,(H,20,22)/t16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate?
tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate has a molecular weight of 318.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate is sourced from PubChem (CID 10358533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).