tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate

C16H22N2O3 — CID 91755325

IUPACtert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C=O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-8-9-18(10-13)14-6-4-12(11-19)5-7-14/h4-7,11,13H,8-10H2,1-3H3,(H,17,20)
InChIKeyAZUFATKULAQVRE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.60
Rot. Bonds3

About tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 91755325) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
PubChem CID91755325
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc(C=O)cc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-8-9-18(10-13)14-6-4-12(11-19)5-7-14/h4-7,11,13H,8-10H2,1-3H3,(H,17,20)
InChIKeyAZUFATKULAQVRE-UHFFFAOYSA-N
XLogP2.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
[1-(4-formylphenyl)pyrrolidin-3-yl]carbamic acid
CID 87405577
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate (CID 91755325) is tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc(C=O)cc2)C1.
What is the InChIKey of tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is AZUFATKULAQVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)17-13-8-9-18(10-13)14-6-4-12(11-19)5-7-14/h4-7,11,13H,8-10H2,1-3H3,(H,17,20).
What are the key properties of tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91755325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).