tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

C15H26N2O5 — CID 91293253

IUPACtert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C=O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O5/c1-13(2,3)21-11(19)16-15(10-18)7-8-17(9-15)12(20)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,19)
InChIKeyQYQMKMQZGQKYBS-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate

tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (PubChem CID 91293253) has the molecular formula C15H26N2O5 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
PubChem CID91293253
Molecular FormulaC15H26N2O5
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nametert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1(C=O)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H26N2O5/c1-13(2,3)21-11(19)16-15(10-18)7-8-17(9-15)12(20)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,19)
InChIKeyQYQMKMQZGQKYBS-UHFFFAOYSA-N
XLogP2.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 157326734
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 155145608
3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
CID 166731741
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate (CID 91293253) is tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NC1(C=O)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
The InChIKey is QYQMKMQZGQKYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5/c1-13(2,3)21-11(19)16-15(10-18)7-8-17(9-15)12(20)22-14(4,5)6/h10H,7-9H2,1-6H3,(H,16,19).
What are the key properties of tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate has a molecular weight of 314.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91293253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).