tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate

C19H29N3O3 — CID 102541084

IUPACtert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate
SMILESCCC(C)N(C(=O)OC(C)(C)C)c1ncccc1C1CCCN1C=O
InChIInChI=1S/C19H29N3O3/c1-6-14(2)22(18(24)25-19(3,4)5)17-15(9-7-11-20-17)16-10-8-12-21(16)13-23/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3
InChIKeySMVIHOBVAVRNNK-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.91
Rot. Bonds5

About tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate

tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate (PubChem CID 102541084) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate
PubChem CID102541084
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nametert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate
SMILESCCC(C)N(C(=O)OC(C)(C)C)c1ncccc1C1CCCN1C=O
InChIInChI=1S/C19H29N3O3/c1-6-14(2)22(18(24)25-19(3,4)5)17-15(9-7-11-20-17)16-10-8-12-21(16)13-23/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3
InChIKeySMVIHOBVAVRNNK-UHFFFAOYSA-N
XLogP3.91
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate (CID 102541084) is tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate is CCC(C)N(C(=O)OC(C)(C)C)c1ncccc1C1CCCN1C=O.
What is the InChIKey of tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate?
The InChIKey is SMVIHOBVAVRNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-6-14(2)22(18(24)25-19(3,4)5)17-15(9-7-11-20-17)16-10-8-12-21(16)13-23/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3.
What are the key properties of tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate?
tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butan-2-yl-N-[3-(1-formylpyrrolidin-2-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 102541084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).