(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

C22H21F2NO4 — CID 163275676

IUPAC(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)C1CCC(F)(F)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21F2NO4/c23-22(24)10-9-13(11-22)19(20(26)27)25-21(28)29-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,25,28)(H,26,27)/t13?,19-/m0/s1
InChIKeySHSXJNNBOIFOJQ-YFKXAPIDSA-N
MW401.41 g/mol
LogP4.41
Rot. Bonds5

About (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid

(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (PubChem CID 163275676) has the molecular formula C22H21F2NO4 and a molecular weight of 401.41 g/mol. Its IUPAC name is (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
PubChem CID163275676
Molecular FormulaC22H21F2NO4
Molecular Weight401.41 g/mol
Exact Mass401.14
IUPAC Name(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
SMILESO=C(N[C@H](C(=O)O)C1CCC(F)(F)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H21F2NO4/c23-22(24)10-9-13(11-22)19(20(26)27)25-21(28)29-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,25,28)(H,26,27)/t13?,19-/m0/s1
InChIKeySHSXJNNBOIFOJQ-YFKXAPIDSA-N
XLogP4.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 7146280
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(oxetan-3-yl)acetic acid
CID 171934882
(2S)-3-(4,4-difluorocyclohexyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 146013652
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)acetic acid
CID 103739453
(2S)-2-(1-acetylpiperidin-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 154706549
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(1S,3R)-3-hydroxycyclohexyl]acetic acid
CID 155270883
(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 51358311
(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2R)-4-methyl-2,3-dihydro-1H-inden-2-yl]acetic acid
CID 170898583
2-cyclopropyl-2-[[1-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]acetic acid
CID 165481898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid (CID 163275676) is (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is O=C(N[C@H](C(=O)O)C1CCC(F)(F)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
The InChIKey is SHSXJNNBOIFOJQ-YFKXAPIDSA-N. The full InChI is InChI=1S/C22H21F2NO4/c23-22(24)10-9-13(11-22)19(20(26)27)25-21(28)29-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18-19H,9-12H2,(H,25,28)(H,26,27)/t13?,19-/m0/s1.
What are the key properties of (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid?
(2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid has a molecular weight of 401.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-difluorocyclopentyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 163275676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).