9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate

C28H29NO5 — CID 11633968

IUPAC9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29NO5/c1-3-27(33-17-19-12-14-20(32-2)15-13-19)26(16-30)29-28(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-27,30H,1,16-18H2,2H3,(H,29,31)/t26-,27+/m0/s1
InChIKeyAGRZMCLJLJKARW-RRPNLBNLSA-N
MW459.54 g/mol
LogP4.67
Rot. Bonds10

About 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate (PubChem CID 11633968) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate
PubChem CID11633968
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate
SMILESC=C[C@@H](OCc1ccc(OC)cc1)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H29NO5/c1-3-27(33-17-19-12-14-20(32-2)15-13-19)26(16-30)29-28(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-27,30H,1,16-18H2,2H3,(H,29,31)/t26-,27+/m0/s1
InChIKeyAGRZMCLJLJKARW-RRPNLBNLSA-N
XLogP4.67
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 51341620
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
(3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylmethoxypentanoic acid
CID 51340604
(2S)-1,1-bis(phenylmethoxy)butan-2-amine;9H-fluoren-9-ylmethyl N-[(2R)-1,1-bis(phenylmethoxy)butan-2-yl]carbamate
CID 90891694
CID 101120722
CID 101120722
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate (CID 11633968) is 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate is C=C[C@@H](OCc1ccc(OC)cc1)[C@H](CO)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate?
The InChIKey is AGRZMCLJLJKARW-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H29NO5/c1-3-27(33-17-19-12-14-20(32-2)15-13-19)26(16-30)29-28(31)34-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h3-15,25-27,30H,1,16-18H2,2H3,(H,29,31)/t26-,27+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate has a molecular weight of 459.54 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S,3R)-1-hydroxy-3-[(4-methoxyphenyl)methoxy]pent-4-en-2-yl]carbamate is sourced from PubChem (CID 11633968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).