(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine

C14H16ClF2NO — CID 66892080

IUPAC(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine
SMILESFc1c(Cl)ccc(O[C@H](C2CC2)[C@H]2CCNC2)c1F
InChIInChI=1S/C14H16ClF2NO/c15-10-3-4-11(13(17)12(10)16)19-14(8-1-2-8)9-5-6-18-7-9/h3-4,8-9,14,18H,1-2,5-7H2/t9-,14+/m0/s1
InChIKeyUZMCOWPFIUZAIC-LKFCYVNXSA-N
MW287.74 g/mol
LogP3.39
Rot. Bonds4

About (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine

(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine (PubChem CID 66892080) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine
PubChem CID66892080
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine
SMILESFc1c(Cl)ccc(O[C@H](C2CC2)[C@H]2CCNC2)c1F
InChIInChI=1S/C14H16ClF2NO/c15-10-3-4-11(13(17)12(10)16)19-14(8-1-2-8)9-5-6-18-7-9/h3-4,8-9,14,18H,1-2,5-7H2/t9-,14+/m0/s1
InChIKeyUZMCOWPFIUZAIC-LKFCYVNXSA-N
XLogP3.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine (CID 66892080) is (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine is Fc1c(Cl)ccc(O[C@H](C2CC2)[C@H]2CCNC2)c1F.
What is the InChIKey of (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine?
The InChIKey is UZMCOWPFIUZAIC-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c15-10-3-4-11(13(17)12(10)16)19-14(8-1-2-8)9-5-6-18-7-9/h3-4,8-9,14,18H,1-2,5-7H2/t9-,14+/m0/s1.
What are the key properties of (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine?
(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine has a molecular weight of 287.74 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine is sourced from PubChem (CID 66892080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).