[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid

C11H20N2O3 — CID 67502447

IUPAC[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(C2CCOCC2)C1
InChIInChI=1S/C11H20N2O3/c14-11(15)12-7-9-1-4-13(8-9)10-2-5-16-6-3-10/h9-10,12H,1-8H2,(H,14,15)
InChIKeyPXJXZBSEQHJGEM-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.75
Rot. Bonds3

About [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid

[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 67502447) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid
PubChem CID67502447
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(C2CCOCC2)C1
InChIInChI=1S/C11H20N2O3/c14-11(15)12-7-9-1-4-13(8-9)10-2-5-16-6-3-10/h9-10,12H,1-8H2,(H,14,15)
InChIKeyPXJXZBSEQHJGEM-UHFFFAOYSA-N
XLogP0.75
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-oxopropanoic acid
CID 62231885
2-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]acetamide
CID 60809819
N'-(2-methylpropyl)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109641
N'-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-N-prop-2-enyloxamide
CID 121109636
N'-cycloheptyl-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]oxamide
CID 121109651
6-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-6-oxohexanoic acid
CID 60856961
tert-butyl-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methyl]carbamic acid
CID 67126553
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-oxobutanamide
CID 60975912
(1R)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 100679957
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 54927021
2-[1-(oxan-4-yl)pyrrolidin-3-yl]ethanamine
CID 83618622
(2R,3aS,7aR)-6-(oxan-4-yl)-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366930

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid (CID 67502447) is [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid is O=C(O)NCC1CCN(C2CCOCC2)C1.
What is the InChIKey of [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is PXJXZBSEQHJGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c14-11(15)12-7-9-1-4-13(8-9)10-2-5-16-6-3-10/h9-10,12H,1-8H2,(H,14,15).
What are the key properties of [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid?
[1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 228.29 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-yl)pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 67502447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).