tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate

C14H24N2O4 — CID 123645967

IUPACtert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate
SMILESCC1=CN(C(=O)CCNC(=O)OC(C)(C)C)C(CO)C1
InChIInChI=1S/C14H24N2O4/c1-10-7-11(9-17)16(8-10)12(18)5-6-15-13(19)20-14(2,3)4/h8,11,17H,5-7,9H2,1-4H3,(H,15,19)
InChIKeyYFIIEQYVHJMHCV-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.40
Rot. Bonds4

About tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate (PubChem CID 123645967) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate
PubChem CID123645967
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Nametert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate
SMILESCC1=CN(C(=O)CCNC(=O)OC(C)(C)C)C(CO)C1
InChIInChI=1S/C14H24N2O4/c1-10-7-11(9-17)16(8-10)12(18)5-6-15-13(19)20-14(2,3)4/h8,11,17H,5-7,9H2,1-4H3,(H,15,19)
InChIKeyYFIIEQYVHJMHCV-UHFFFAOYSA-N
XLogP1.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[3-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate (CID 123645967) is tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate is CC1=CN(C(=O)CCNC(=O)OC(C)(C)C)C(CO)C1.
What is the InChIKey of tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate?
The InChIKey is YFIIEQYVHJMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-10-7-11(9-17)16(8-10)12(18)5-6-15-13(19)20-14(2,3)4/h8,11,17H,5-7,9H2,1-4H3,(H,15,19).
What are the key properties of tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate has a molecular weight of 284.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrol-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 123645967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).