tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate

C18H22N2O5 — CID 170729665

IUPACtert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2COc3cc4c(cc3N2C1)COC4=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(22)19-11-5-12-9-23-15-6-13-10(8-24-16(13)21)4-14(15)20(12)7-11/h4,6,11-12H,5,7-9H2,1-3H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyYWADQLIGBZGZDO-RYUDHWBXSA-N
MW346.38 g/mol
LogP2.22
Rot. Bonds1

About tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate

tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate (PubChem CID 170729665) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate
PubChem CID170729665
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2COc3cc4c(cc3N2C1)COC4=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(22)19-11-5-12-9-23-15-6-13-10(8-24-16(13)21)4-14(15)20(12)7-11/h4,6,11-12H,5,7-9H2,1-3H3,(H,19,22)/t11-,12-/m0/s1
InChIKeyYWADQLIGBZGZDO-RYUDHWBXSA-N
XLogP2.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate with MolForge

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Related Compounds

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CID 170727210
(4S,15S)-20-fluoro-11,16-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12,17-trioxo-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-15-carboxylic acid
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tert-butyl N-[(1S,2S)-2-[(1-oxo-3H-2-benzofuran-5-yl)oxy]cyclohexyl]carbamate
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CID 146560939
tert-butyl N-[1-(2-amino-5-bromophenyl)-5-(hydroxymethyl)pyrrolidin-3-yl]carbamate
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tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
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tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
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tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate (CID 170729665) is tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2COc3cc4c(cc3N2C1)COC4=O.
What is the InChIKey of tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate?
The InChIKey is YWADQLIGBZGZDO-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)25-17(22)19-11-5-12-9-23-15-6-13-10(8-24-16(13)21)4-14(15)20(12)7-11/h4,6,11-12H,5,7-9H2,1-3H3,(H,19,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate?
tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate has a molecular weight of 346.38 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,6S)-12-oxo-8,13-dioxa-2-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),10,15-trien-4-yl]carbamate is sourced from PubChem (CID 170729665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).