(2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

C16H26F2N2O5 — CID 176952111

IUPAC(2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCOc1ccc(C)cc1.O=C(O)NCC(F)(F)CO.OC1CCNC1
InChIInChI=1S/C8H10O.C4H7F2NO3.C4H9NO/c1-7-3-5-8(9-2)6-4-7;5-4(6,2-8)1-7-3(9)10;6-4-1-2-5-3-4/h3-6H,1-2H3;7-8H,1-2H2,(H,9,10);4-6H,1-3H2
InChIKeyIFZKMAMLFDCECQ-UHFFFAOYSA-N
MW364.39 g/mol
LogP1.23
Rot. Bonds4

About (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

(2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (PubChem CID 176952111) has the molecular formula C16H26F2N2O5 and a molecular weight of 364.39 g/mol. Its IUPAC name is (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.

Molecular Properties

Compound Name(2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
PubChem CID176952111
Molecular FormulaC16H26F2N2O5
Molecular Weight364.39 g/mol
Exact Mass364.18
IUPAC Name(2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCOc1ccc(C)cc1.O=C(O)NCC(F)(F)CO.OC1CCNC1
InChIInChI=1S/C8H10O.C4H7F2NO3.C4H9NO/c1-7-3-5-8(9-2)6-4-7;5-4(6,2-8)1-7-3(9)10;6-4-1-2-5-3-4/h3-6H,1-2H3;7-8H,1-2H2,(H,9,10);4-6H,1-3H2
InChIKeyIFZKMAMLFDCECQ-UHFFFAOYSA-N
XLogP1.23
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The IUPAC name of (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (CID 176952111) is (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.
What is the SMILES notation for (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The canonical SMILES for (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is COc1ccc(C)cc1.O=C(O)NCC(F)(F)CO.OC1CCNC1.
What is the InChIKey of (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The InChIKey is IFZKMAMLFDCECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C4H7F2NO3.C4H9NO/c1-7-3-5-8(9-2)6-4-7;5-4(6,2-8)1-7-3(9)10;6-4-1-2-5-3-4/h3-6H,1-2H3;7-8H,1-2H2,(H,9,10);4-6H,1-3H2.
What are the key properties of (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
(2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol has a molecular weight of 364.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-3-hydroxypropyl)carbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is sourced from PubChem (CID 176952111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).