(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine

C20H25F2N — CID 137484287

IUPAC(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine
SMILESC=C(CCC)C1=C(F)C2CC[C@@H](C3=C(C)C=C(F)CC3)N2C1=C
InChIInChI=1S/C20H25F2N/c1-5-6-12(2)19-14(4)23-17(9-10-18(23)20(19)22)16-8-7-15(21)11-13(16)3/h11,17-18H,2,4-10H2,1,3H3/t17-,18?/m0/s1
InChIKeyHKFUVTCVIOYACK-ZENAZSQFSA-N
MW317.42 g/mol
LogP5.89
Rot. Bonds4

About (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine

(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine (PubChem CID 137484287) has the molecular formula C20H25F2N and a molecular weight of 317.42 g/mol. Its IUPAC name is (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine.

Molecular Properties

Compound Name(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine
PubChem CID137484287
Molecular FormulaC20H25F2N
Molecular Weight317.42 g/mol
Exact Mass317.20
IUPAC Name(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine
SMILESC=C(CCC)C1=C(F)C2CC[C@@H](C3=C(C)C=C(F)CC3)N2C1=C
InChIInChI=1S/C20H25F2N/c1-5-6-12(2)19-14(4)23-17(9-10-18(23)20(19)22)16-8-7-15(21)11-13(16)3/h11,17-18H,2,4-10H2,1,3H3/t17-,18?/m0/s1
InChIKeyHKFUVTCVIOYACK-ZENAZSQFSA-N
XLogP5.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine?
The IUPAC name of (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine (CID 137484287) is (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine.
What is the SMILES notation for (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine?
The canonical SMILES for (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine is C=C(CCC)C1=C(F)C2CC[C@@H](C3=C(C)C=C(F)CC3)N2C1=C.
What is the InChIKey of (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine?
The InChIKey is HKFUVTCVIOYACK-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H25F2N/c1-5-6-12(2)19-14(4)23-17(9-10-18(23)20(19)22)16-8-7-15(21)11-13(16)3/h11,17-18H,2,4-10H2,1,3H3/t17-,18?/m0/s1.
What are the key properties of (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine?
(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine has a molecular weight of 317.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine is sourced from PubChem (CID 137484287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).