9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate

C29H28N2O4 — CID 19011677

IUPAC9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate
SMILESCc1cccc2nc(C(CC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)oc(=O)c12
InChIInChI=1S/C29H28N2O4/c1-17(2)15-25(27-30-24-14-8-9-18(3)26(24)28(32)35-27)31-29(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-14,17,23,25H,15-16H2,1-3H3,(H,31,33)
InChIKeyVBZOYEBNNNLJEE-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.12
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate

9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate (PubChem CID 19011677) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate
PubChem CID19011677
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate
SMILESCc1cccc2nc(C(CC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)oc(=O)c12
InChIInChI=1S/C29H28N2O4/c1-17(2)15-25(27-30-24-14-8-9-18(3)26(24)28(32)35-27)31-29(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-14,17,23,25H,15-16H2,1-3H3,(H,31,33)
InChIKeyVBZOYEBNNNLJEE-UHFFFAOYSA-N
XLogP6.12
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methyl-1-benzofuran-3-yl)propanoic acid
CID 103858031
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840531
9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
CID 154441168
[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl] 2,6-dimethylbenzoate
CID 70911230
9H-fluoren-9-ylmethyl N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate
CID 134259383

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate (CID 19011677) is 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate is Cc1cccc2nc(C(CC(C)C)NC(=O)OCC3c4ccccc4-c4ccccc43)oc(=O)c12.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate?
The InChIKey is VBZOYEBNNNLJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-17(2)15-25(27-30-24-14-8-9-18(3)26(24)28(32)35-27)31-29(33)34-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h4-14,17,23,25H,15-16H2,1-3H3,(H,31,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-methyl-1-(5-methyl-4-oxo-3,1-benzoxazin-2-yl)butyl]carbamate is sourced from PubChem (CID 19011677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).