tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate

C19H35NO5 — CID 145485147

IUPACtert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate
SMILESCC(C)C(CO)CC(=O)/C(C[C@H](CO)C(C)C)=N\C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO5/c1-12(2)14(10-21)8-16(20-18(24)25-19(5,6)7)17(23)9-15(11-22)13(3)4/h12-15,21-22H,8-11H2,1-7H3/b20-16-/t14-,15?/m1/s1
InChIKeyUKEHFARXBVOZAH-PQDCOZNUSA-N
MW357.49 g/mol
LogP3.24
Rot. Bonds9

About tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate

tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate (PubChem CID 145485147) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate
PubChem CID145485147
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Nametert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate
SMILESCC(C)C(CO)CC(=O)/C(C[C@H](CO)C(C)C)=N\C(=O)OC(C)(C)C
InChIInChI=1S/C19H35NO5/c1-12(2)14(10-21)8-16(20-18(24)25-19(5,6)7)17(23)9-15(11-22)13(3)4/h12-15,21-22H,8-11H2,1-7H3/b20-16-/t14-,15?/m1/s1
InChIKeyUKEHFARXBVOZAH-PQDCOZNUSA-N
XLogP3.24
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-hydroxy-3,4,5,6-tetramethyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoate
CID 123928800

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate (CID 145485147) is tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate is CC(C)C(CO)CC(=O)/C(C[C@H](CO)C(C)C)=N\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate?
The InChIKey is UKEHFARXBVOZAH-PQDCOZNUSA-N. The full InChI is InChI=1S/C19H35NO5/c1-12(2)14(10-21)8-16(20-18(24)25-19(5,6)7)17(23)9-15(11-22)13(3)4/h12-15,21-22H,8-11H2,1-7H3/b20-16-/t14-,15?/m1/s1.
What are the key properties of tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate?
tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate has a molecular weight of 357.49 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(3S,8S)-3,8-bis(hydroxymethyl)-2,9-dimethyl-6-oxodecan-5-ylidene]carbamate is sourced from PubChem (CID 145485147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).