(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate

C25H23N3O6 — CID 10994199

IUPAC(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
SMILESC[C@@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O6/c1-16(14-26-24(29)34-18-12-10-17(11-13-18)28(31)32)27-25(30)33-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyYSXSUPURBBIZLK-INIZCTEOSA-N
MW461.47 g/mol
LogP4.61
Rot. Bonds7

About (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate

(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate (PubChem CID 10994199) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
PubChem CID10994199
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate
SMILESC[C@@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O6/c1-16(14-26-24(29)34-18-12-10-17(11-13-18)28(31)32)27-25(30)33-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,26,29)(H,27,30)/t16-/m0/s1
InChIKeyYSXSUPURBBIZLK-INIZCTEOSA-N
XLogP4.61
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 175881228
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propyl]carbamate
CID 101169462
(4-nitrophenyl) 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 4181618
9H-fluoren-9-ylmethyl N-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 134838961
9H-fluoren-9-ylmethyl N-(4-nitrophenyl)carbamate
CID 14482307
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-2-enyl (4-nitrophenyl) carbonate
CID 68569047
9H-fluoren-9-ylmethyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 101460179
9H-fluoren-9-ylmethyl N-[(2R)-pentan-2-yl]carbamate
CID 142703958
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
9H-fluoren-9-ylmethyl N-(1-sulfanylpropan-2-yl)carbamate
CID 20732098

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate (CID 10994199) is (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate is C[C@@H](CNC(=O)Oc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate?
The InChIKey is YSXSUPURBBIZLK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-16(14-26-24(29)34-18-12-10-17(11-13-18)28(31)32)27-25(30)33-15-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23H,14-15H2,1H3,(H,26,29)(H,27,30)/t16-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate?
(4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate has a molecular weight of 461.47 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 10994199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).