tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate

C15H31N5O2 — CID 170130136

IUPACtert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate
SMILESC/N=C(\N)NCCN1CCC(CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H31N5O2/c1-15(2,3)22-14(21)19-7-5-12-6-9-20(11-12)10-8-18-13(16)17-4/h12H,5-11H2,1-4H3,(H,19,21)(H3,16,17,18)
InChIKeyYBONNHMHVHIJMG-UHFFFAOYSA-N
MW313.45 g/mol
LogP0.76
Rot. Bonds6

About tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate (PubChem CID 170130136) has the molecular formula C15H31N5O2 and a molecular weight of 313.45 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate
PubChem CID170130136
Molecular FormulaC15H31N5O2
Molecular Weight313.45 g/mol
Exact Mass313.25
IUPAC Nametert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate
SMILESC/N=C(\N)NCCN1CCC(CCNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H31N5O2/c1-15(2,3)22-14(21)19-7-5-12-6-9-20(11-12)10-8-18-13(16)17-4/h12H,5-11H2,1-4H3,(H,19,21)(H3,16,17,18)
InChIKeyYBONNHMHVHIJMG-UHFFFAOYSA-N
XLogP0.76
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 103694373
tert-butyl N-[2-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884169
3-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-4-yl]propanoic acid
CID 90457179
tert-butyl N-[3-[[N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886361
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[[1-(2-hydroxyethyl)pyrrolidin-3-yl]methyl]carbamate
CID 66565988
tert-butyl N-[(1-propylpyrrolidin-3-yl)methyl]carbamate
CID 83981043
tert-butyl N-[2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)ethyl]carbamate
CID 117274207
tert-butyl N-[[1-[2-(propan-2-ylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963126
tert-butyl N-[[1-[2-(propylamino)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 83963319
tert-butyl N-[3-[[N-[(1-ethylpyrrolidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885821
tert-butyl N-[5-(3-carbamoylpyrrolidin-1-yl)pentyl]carbamate
CID 126820899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate (CID 170130136) is tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate is C/N=C(\N)NCCN1CCC(CCNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate?
The InChIKey is YBONNHMHVHIJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N5O2/c1-15(2,3)22-14(21)19-7-5-12-6-9-20(11-12)10-8-18-13(16)17-4/h12H,5-11H2,1-4H3,(H,19,21)(H3,16,17,18).
What are the key properties of tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate has a molecular weight of 313.45 g/mol, XLogP of 0.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[2-[(N'-methylcarbamimidoyl)amino]ethyl]pyrrolidin-3-yl]ethyl]carbamate is sourced from PubChem (CID 170130136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).