tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid

C22H39BN2O5 — CID 67365548

IUPACtert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)CN(C(=O)O)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H39BN2O5/c1-13(2)9-17(24-18(26)12-25(19(27)28)20(3,4)5)23-29-16-11-14-10-15(21(14,6)7)22(16,8)30-23/h13-17H,9-12H2,1-8H3,(H,24,26)(H,27,28)/t14-,15-,16+,17-,22-/m0/s1
InChIKeyIAVGCAXKENQYRY-FVMGUFKOSA-N
MW422.38 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid

tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid (PubChem CID 67365548) has the molecular formula C22H39BN2O5 and a molecular weight of 422.38 g/mol. Its IUPAC name is tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid
PubChem CID67365548
Molecular FormulaC22H39BN2O5
Molecular Weight422.38 g/mol
Exact Mass422.30
IUPAC Nametert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid
SMILESCC(C)C[C@H](NC(=O)CN(C(=O)O)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C22H39BN2O5/c1-13(2)9-17(24-18(26)12-25(19(27)28)20(3,4)5)23-29-16-11-14-10-15(21(14,6)7)22(16,8)30-23/h13-17H,9-12H2,1-8H3,(H,24,26)(H,27,28)/t14-,15-,16+,17-,22-/m0/s1
InChIKeyIAVGCAXKENQYRY-FVMGUFKOSA-N
XLogP3.56
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid (CID 67365548) is tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid is CC(C)C[C@H](NC(=O)CN(C(=O)O)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid?
The InChIKey is IAVGCAXKENQYRY-FVMGUFKOSA-N. The full InChI is InChI=1S/C22H39BN2O5/c1-13(2)9-17(24-18(26)12-25(19(27)28)20(3,4)5)23-29-16-11-14-10-15(21(14,6)7)22(16,8)30-23/h13-17H,9-12H2,1-8H3,(H,24,26)(H,27,28)/t14-,15-,16+,17-,22-/m0/s1.
What are the key properties of tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid?
tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid has a molecular weight of 422.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 67365548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).