4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

C27H28N2O7 — CID 175979478

IUPAC4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESC=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)C1CCCN1
InChIInChI=1S/C27H28N2O7/c1-2-14-34-24(30)15-23(26(32)36-25(31)22-12-7-13-28-22)29-27(33)35-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21-23,28H,1,7,12-16H2,(H,29,33)/t22?,23-/m0/s1
InChIKeyDWYDAHVPKSPPAY-WCSIJFPASA-N
MW492.53 g/mol
LogP2.83
Rot. Bonds9

About 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate

4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (PubChem CID 175979478) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.

Molecular Properties

Compound Name4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
PubChem CID175979478
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
SMILESC=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)C1CCCN1
InChIInChI=1S/C27H28N2O7/c1-2-14-34-24(30)15-23(26(32)36-25(31)22-12-7-13-28-22)29-27(33)35-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21-23,28H,1,7,12-16H2,(H,29,33)/t22?,23-/m0/s1
InChIKeyDWYDAHVPKSPPAY-WCSIJFPASA-N
XLogP2.83
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 167139879
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-oxo-2-prop-2-enoxyethyl)piperidin-4-yl]propanoic acid
CID 177277827
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
(2S)-2-(4,9-dihydro-3H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
CID 163597878
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-imidazol-5-yl)propanoate
CID 15408430

Frequently Asked Questions

What is the IUPAC name of 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The IUPAC name of 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate (CID 175979478) is 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate.
What is the SMILES notation for 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The canonical SMILES for 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is C=CCOC(=O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)C1CCCN1.
What is the InChIKey of 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
The InChIKey is DWYDAHVPKSPPAY-WCSIJFPASA-N. The full InChI is InChI=1S/C27H28N2O7/c1-2-14-34-24(30)15-23(26(32)36-25(31)22-12-7-13-28-22)29-27(33)35-16-21-19-10-5-3-8-17(19)18-9-4-6-11-20(18)21/h2-6,8-11,21-23,28H,1,7,12-16H2,(H,29,33)/t22?,23-/m0/s1.
What are the key properties of 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate?
4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate has a molecular weight of 492.53 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-prop-2-enyl 1-O-(pyrrolidine-2-carbonyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate is sourced from PubChem (CID 175979478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).