(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid

C23H24N2O5 — CID 67596403

IUPAC(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-2-21(26)25-12-14(11-20(25)22(27)28)24-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,2,11-13H2,1H3,(H,24,29)(H,27,28)/t14-,20?/m0/s1
InChIKeyMKNDVOUFGGWBRP-PVCZSOGJSA-N
MW408.45 g/mol
LogP2.99
Rot. Bonds5

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid (PubChem CID 67596403) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
PubChem CID67596403
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
SMILESCCC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-2-21(26)25-12-14(11-20(25)22(27)28)24-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,2,11-13H2,1H3,(H,24,29)(H,27,28)/t14-,20?/m0/s1
InChIKeyMKNDVOUFGGWBRP-PVCZSOGJSA-N
XLogP2.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-heptylpyrrolidine-2-carboxylic acid
CID 24822445
1-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylic acid
CID 176610870
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
(2S,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 25418866
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2S)-1-[(2S,4S)-1-[(2S)-1-[(2S,4S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 171598189
1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165479233
(2R,4R)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178191907
4-[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]thiomorpholine-3-carboxylic acid
CID 178191565

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid?
The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid (CID 67596403) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid is CCC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CC1C(=O)O.
What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid?
The InChIKey is MKNDVOUFGGWBRP-PVCZSOGJSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-21(26)25-12-14(11-20(25)22(27)28)24-23(29)30-13-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,14,19-20H,2,11-13H2,1H3,(H,24,29)(H,27,28)/t14-,20?/m0/s1.
What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid?
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67596403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).