tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate

C18H35N3O4 — CID 130191685

IUPACtert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CC1CCNC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-17(2,3)24-15(22)20-9-7-11-21(13-14-8-10-19-12-14)16(23)25-18(4,5)6/h14,19H,7-13H2,1-6H3,(H,20,22)
InChIKeyVLJKTRUSFIZDJU-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.75
Rot. Bonds6

About tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate

tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate (PubChem CID 130191685) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
PubChem CID130191685
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Nametert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CC1CCNC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H35N3O4/c1-17(2,3)24-15(22)20-9-7-11-21(13-14-8-10-19-12-14)16(23)25-18(4,5)6/h14,19H,7-13H2,1-6H3,(H,20,22)
InChIKeyVLJKTRUSFIZDJU-UHFFFAOYSA-N
XLogP2.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-cyanoethyl)-N-(pyrrolidin-3-ylmethyl)carbamate
CID 134211422
tert-butyl N-(cyclohexylmethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]carbamate
CID 139906636
tert-butyl N-(2-hydroxyethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 11849566
tert-butyl N,N-bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 11800012
tert-butyl N-(4-hydroxybutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 11237430
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-piperidin-4-ylcarbamate
CID 90457113
tert-butyl N-methyl-N-(2-pyrrolidin-3-ylethyl)carbamate
CID 53419825
tert-butyl N-(3-aminopropyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11411236
tert-butyl N-(4-aminobutyl)-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10995997
tert-butyl N-ethyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245368
tert-butyl N-(2-methylpropyl)-N-(piperidin-4-ylmethyl)carbamate
CID 157021829
tert-butyl N-cyclopropyl-N-[3-(piperidin-4-ylmethylamino)propyl]carbamate
CID 107242902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate (CID 130191685) is tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)NCCCN(CC1CCNC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate?
The InChIKey is VLJKTRUSFIZDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-17(2,3)24-15(22)20-9-7-11-21(13-14-8-10-19-12-14)16(23)25-18(4,5)6/h14,19H,7-13H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate?
tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate has a molecular weight of 357.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-(pyrrolidin-3-ylmethyl)carbamate is sourced from PubChem (CID 130191685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).