tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate

C34H36N2O3 — CID 10529985

IUPACtert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCC(O)c1ccccn1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C34H36N2O3/c1-33(2,3)39-32(38)30(21-13-22-31(37)29-20-11-12-23-35-29)36-34(24-14-5-4-6-15-24)27-18-9-7-16-25(27)26-17-8-10-19-28(26)34/h4-12,14-20,23,30-31,36-37H,13,21-22H2,1-3H3/t30-,31?/m0/s1
InChIKeyFCLHPOXOGUCOQK-FSRLHOSWSA-N
MW520.67 g/mol
LogP6.56
Rot. Bonds9

About tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate

tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate (PubChem CID 10529985) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
PubChem CID10529985
Molecular FormulaC34H36N2O3
Molecular Weight520.67 g/mol
Exact Mass520.27
IUPAC Nametert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCC(O)c1ccccn1)NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C34H36N2O3/c1-33(2,3)39-32(38)30(21-13-22-31(37)29-20-11-12-23-35-29)36-34(24-14-5-4-6-15-24)27-18-9-7-16-25(27)26-17-8-10-19-28(26)34/h4-12,14-20,23,30-31,36-37H,13,21-22H2,1-3H3/t30-,31?/m0/s1
InChIKeyFCLHPOXOGUCOQK-FSRLHOSWSA-N
XLogP6.56
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate?
The IUPAC name of tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate (CID 10529985) is tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate.
What is the SMILES notation for tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate?
The canonical SMILES for tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate is CC(C)(C)OC(=O)[C@H](CCCC(O)c1ccccn1)NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate?
The InChIKey is FCLHPOXOGUCOQK-FSRLHOSWSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-33(2,3)39-32(38)30(21-13-22-31(37)29-20-11-12-23-35-29)36-34(24-14-5-4-6-15-24)27-18-9-7-16-25(27)26-17-8-10-19-28(26)34/h4-12,14-20,23,30-31,36-37H,13,21-22H2,1-3H3/t30-,31?/m0/s1.
What are the key properties of tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate?
tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate has a molecular weight of 520.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-hydroxy-2-[(9-phenylfluoren-9-yl)amino]-6-pyridin-2-ylhexanoate is sourced from PubChem (CID 10529985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).