ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate

C8H16N2O3 — CID 43596830

IUPACethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C8H16N2O3/c1-3-13-8(12)10(2)6-4-9-5-7(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyFADGVDGBPBVULB-RNFRBKRXSA-N
MW188.23 g/mol
LogP-0.59
Rot. Bonds2

About ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate

ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 43596830) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate
PubChem CID43596830
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Nameethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@@H]1CNC[C@H]1O
InChIInChI=1S/C8H16N2O3/c1-3-13-8(12)10(2)6-4-9-5-7(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyFADGVDGBPBVULB-RNFRBKRXSA-N
XLogP-0.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate (CID 43596830) is ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@@H]1CNC[C@H]1O.
What is the InChIKey of ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is FADGVDGBPBVULB-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H16N2O3/c1-3-13-8(12)10(2)6-4-9-5-7(6)11/h6-7,9,11H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate?
ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 188.23 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 43596830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).