2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate

C13H25N3O4 — CID 129314518

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCOC(=O)NCC1CCNC1
InChIInChI=1S/C13H25N3O4/c1-13(2,3)20-12(18)15-6-7-19-11(17)16-9-10-4-5-14-8-10/h10,14H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIRGJBARCVUFCFA-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.85
Rot. Bonds5

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate (PubChem CID 129314518) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate
PubChem CID129314518
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)NCCOC(=O)NCC1CCNC1
InChIInChI=1S/C13H25N3O4/c1-13(2,3)20-12(18)15-6-7-19-11(17)16-9-10-4-5-14-8-10/h10,14H,4-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyIRGJBARCVUFCFA-UHFFFAOYSA-N
XLogP0.85
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.85
H-Bond Donors ≤ 53
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-((pyrrolidin-3-yl)methyl)carbamate
CID 4250767
4-Boc-aminomethyl-3-hydroxy-1-N-Boc-pyrrolidine
CID 4532904
tert-butyl N-[[(3S,4S)-4-ethoxypyrrolidin-3-yl]methyl]carbamate
CID 122163615
5-(Propan-2-yl)-1,3-oxazolidin-2-one
CID 299153
(S)-3-N-Boc-aminomethyl pyrrolidine
CID 1519426
(R)-3-N-Boc-Aminomethyl pyrrolidine
CID 1519427
tert-butyl (3R)-3-((methylamino)methyl)pyrrolidine-1-carboxylate
CID 10900007
rac-tert-butyl N-[(3R,4S)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069970
rac-tert-butyl N-[(3R,4R)-4-methoxypyrrolidin-3-yl]carbamate
CID 15069971
tert-butyl N-((4-methylpyrrolidin-3-yl)methyl)carbamate
CID 22924397
Tert-butyl 6-oxa-2,9-diazaspiro(4.5)decane-9-carboxylate
CID 23548219
tert-butyl N-methyl-N-(pyrrolidin-3-ylmethyl)carbamate
CID 50988964

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate (CID 129314518) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)NCCOC(=O)NCC1CCNC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate?
The InChIKey is IRGJBARCVUFCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-13(2,3)20-12(18)15-6-7-19-11(17)16-9-10-4-5-14-8-10/h10,14H,4-9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate has a molecular weight of 287.36 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl N-(pyrrolidin-3-ylmethyl)carbamate is sourced from PubChem (CID 129314518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).