trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid

C22H21NO4 — CID 146081972

IUPACtrans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C22H21NO4/c24-21(25)19-9-18(19)13-10-23(11-13)22(26)27-12-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,13,18-20H,9-12H2,(H,24,25)/t18-,19+/m0/s1
InChIKeyBPTQGMQNBWRTEI-RBUKOAKNSA-N
MW363.41 g/mol
LogP3.59
Rot. Bonds4

About trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 146081972) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid
PubChem CID146081972
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nametrans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C22H21NO4/c24-21(25)19-9-18(19)13-10-23(11-13)22(26)27-12-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,13,18-20H,9-12H2,(H,24,25)/t18-,19+/m0/s1
InChIKeyBPTQGMQNBWRTEI-RBUKOAKNSA-N
XLogP3.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 75525905
4-(4-chlorophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 155896987
(3S,4S)-3-amino-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-4-carboxylic acid
CID 167735642
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid
CID 154726860
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-9-oxa-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 167724986
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 53395529
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 71311541
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826
9H-fluoren-9-ylmethyl (4aR,7aS)-6-amino-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 178202530
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
(1R,5R,7S)-3-(9H-fluoren-9-ylmethoxycarbonyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylic acid
CID 10091218
9H-fluoren-9-ylmethyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195231

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid (CID 146081972) is trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1.
What is the InChIKey of trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is BPTQGMQNBWRTEI-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H21NO4/c24-21(25)19-9-18(19)13-10-23(11-13)22(26)27-12-20-16-7-3-1-5-14(16)15-6-2-4-8-17(15)20/h1-8,13,18-20H,9-12H2,(H,24,25)/t18-,19+/m0/s1.
What are the key properties of trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146081972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).